EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID401335416

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID401335416


InChI Key	MXIDKFWWKNFJKE-PBHICJAKSA-N
Smiles	CC1CCN(Cc2ccccc2)CC1N(C)c1nc(Cl)nc2[nH]ccc12
InChI	InChI=1S/C20H24ClN5/c1-14-9-11-26(12-15-6-4-3-5-7-15)13-17(14)25(2)19-16-8-10-22-18(16)23-20(21)24-19/h3-8,10,14,17H,9,11-13H2,1-2H3,(H,22,23,24)/t14-,17+/m1/s1

InChI Key

MXIDKFWWKNFJKE-PBHICJAKSA-N

Smiles

CC1CCN(Cc2ccccc2)CC1N(C)c1nc(Cl)nc2[nH]ccc12

InChI

InChI=1S/C20H24ClN5/c1-14-9-11-26(12-15-6-4-3-5-7-15)13-17(14)25(2)19-16-8-10-22-18(16)23-20(21)24-19/h3-8,10,14,17H,9,11-13H2,1-2H3,(H,22,23,24)/t14-,17+/m1/s1

Property Name	Value
Molecular Formula	C20H24Cl1N5
Molecular Weight	369.17
AlogP	3.96
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	48.05
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H24Cl1N5

Molecular Weight

369.17

AlogP

3.96

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

48.05

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	923036-25-3
NORMAN SUSDAT
PubChem	73214703
ChemSpider	57440415.0

Resources

Reference

CAS NUMBER

923036-25-3

NORMAN SUSDAT

PubChem

73214703

ChemSpider

57440415.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

N-[(3R,4R)-1-BENZYL-4-METHYL-3-PIPERIDINYL]-2-CHLORO-N-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE

Structure

Physicochemical Descriptors

Cross References