4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid

C18H18N6O3 — CID 58809888

IUPAC4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid
SMILESN#Cc1cnc(Nc2ccc(C(=O)O)cc2)nc1N[C@@H]1CCC[C@@H]1C(N)=O
InChIInChI=1S/C18H18N6O3/c19-8-11-9-21-18(22-12-6-4-10(5-7-12)17(26)27)24-16(11)23-14-3-1-2-13(14)15(20)25/h4-7,9,13-14H,1-3H2,(H2,20,25)(H,26,27)(H2,21,22,23,24)/t13-,14+/m0/s1
InChIKeyVDKJTSICXHLFJR-UONOGXRCSA-N
MW366.38 g/mol
LogP1.86
Rot. Bonds6

About 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid

4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid (PubChem CID 58809888) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid
PubChem CID58809888
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid
SMILESN#Cc1cnc(Nc2ccc(C(=O)O)cc2)nc1N[C@@H]1CCC[C@@H]1C(N)=O
InChIInChI=1S/C18H18N6O3/c19-8-11-9-21-18(22-12-6-4-10(5-7-12)17(26)27)24-16(11)23-14-3-1-2-13(14)15(20)25/h4-7,9,13-14H,1-3H2,(H2,20,25)(H,26,27)(H2,21,22,23,24)/t13-,14+/m0/s1
InChIKeyVDKJTSICXHLFJR-UONOGXRCSA-N
XLogP1.86
TPSA154.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494697
2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494700
cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 58809825
2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 59381833
4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-propan-2-ylpyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide;methane
CID 158828614
trans-(1S,2S)-2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464693
2-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
CID 175815122
cis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 59381852
CID 89383843
CID 89383843
cis-(1R,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;trans-(1S,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;trans-(1R,2R)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 157393807
cis-(1S,2R)-2-[[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide;methane
CID 160995981
2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid
CID 68698899

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid (CID 58809888) is 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid is N#Cc1cnc(Nc2ccc(C(=O)O)cc2)nc1N[C@@H]1CCC[C@@H]1C(N)=O.
What is the InChIKey of 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid?
The InChIKey is VDKJTSICXHLFJR-UONOGXRCSA-N. The full InChI is InChI=1S/C18H18N6O3/c19-8-11-9-21-18(22-12-6-4-10(5-7-12)17(26)27)24-16(11)23-14-3-1-2-13(14)15(20)25/h4-7,9,13-14H,1-3H2,(H2,20,25)(H,26,27)(H2,21,22,23,24)/t13-,14+/m0/s1.
What are the key properties of 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid?
4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid has a molecular weight of 366.38 g/mol, XLogP of 1.86, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 58809888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).