4-chloro-2-[[(1R,3S)-3-imidazo[4,5-b]pyridin-3-ylcyclohexyl]amino]pyrimidine-5-carbonitrile

C17H16ClN7 — CID 170646204

IUPAC4-chloro-2-[[(1R,3S)-3-imidazo[4,5-b]pyridin-3-ylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N[C@@H]2CCC[C@H](n3cnc4cccnc43)C2)nc1Cl
InChIInChI=1S/C17H16ClN7/c18-15-11(8-19)9-21-17(24-15)23-12-3-1-4-13(7-12)25-10-22-14-5-2-6-20-16(14)25/h2,5-6,9-10,12-13H,1,3-4,7H2,(H,21,23,24)/t12-,13+/m1/s1
InChIKeyAIHDTWSFDPOPKU-OLZOCXBDSA-N
MW353.82 g/mol
LogP3.34
Rot. Bonds3

About 4-chloro-2-[[(1R,3S)-3-imidazo[4,5-b]pyridin-3-ylcyclohexyl]amino]pyrimidine-5-carbonitrile

4-chloro-2-[[(1R,3S)-3-imidazo[4,5-b]pyridin-3-ylcyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 170646204) has the molecular formula C17H16ClN7 and a molecular weight of 353.82 g/mol. Its IUPAC name is 4-chloro-2-[[(1R,3S)-3-imidazo[4,5-b]pyridin-3-ylcyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[[(1R,3S)-3-imidazo[4,5-b]pyridin-3-ylcyclohexyl]amino]pyrimidine-5-carbonitrile
PubChem CID170646204
Molecular FormulaC17H16ClN7
Molecular Weight353.82 g/mol
Exact Mass353.12
IUPAC Name4-chloro-2-[[(1R,3S)-3-imidazo[4,5-b]pyridin-3-ylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N[C@@H]2CCC[C@H](n3cnc4cccnc43)C2)nc1Cl
InChIInChI=1S/C17H16ClN7/c18-15-11(8-19)9-21-17(24-15)23-12-3-1-4-13(7-12)25-10-22-14-5-2-6-20-16(14)25/h2,5-6,9-10,12-13H,1,3-4,7H2,(H,21,23,24)/t12-,13+/m1/s1
InChIKeyAIHDTWSFDPOPKU-OLZOCXBDSA-N
XLogP3.34
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.82
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1R,3S)-3-[[5-cyano-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]imidazo[4,5-b]pyridine-6-carbonitrile
CID 170646298
2-[[(1R,3S)-3-(7-bromo-6-chloroimidazo[4,5-c]pyridin-1-yl)cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
CID 170646247
1-cyclobutylpyrrolo[2,3-b]pyridine-3-carbonitrile
CID 67608539
2-(cyclohexylamino)-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile
CID 77147194
2-chloro-3-cyclopentylimidazo[4,5-b]pyridine
CID 102139378
2-(cyclooctylamino)-4-phenylpyrimidine-5-carbonitrile
CID 158219239
4-chloro-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidine-5-carbonitrile
CID 164844404
2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile
CID 161060908
3-[3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-6-(trifluoromethyl)benzimidazole-4-carbonitrile
CID 178184826
4-amino-2-(cyclohexylamino)pyrimidine-5-carbonitrile
CID 4163635
1-cyclopropyl-3-[3-(quinazolin-2-ylamino)cyclobutyl]imidazo[4,5-b]pyrazin-2-one
CID 86694293
4-amino-2-(cyclopropylamino)pyrimidine-5-carbonitrile
CID 25020947

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(1R,3S)-3-imidazo[4,5-b]pyridin-3-ylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-2-[[(1R,3S)-3-imidazo[4,5-b]pyridin-3-ylcyclohexyl]amino]pyrimidine-5-carbonitrile (CID 170646204) is 4-chloro-2-[[(1R,3S)-3-imidazo[4,5-b]pyridin-3-ylcyclohexyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[[(1R,3S)-3-imidazo[4,5-b]pyridin-3-ylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[[(1R,3S)-3-imidazo[4,5-b]pyridin-3-ylcyclohexyl]amino]pyrimidine-5-carbonitrile is N#Cc1cnc(N[C@@H]2CCC[C@H](n3cnc4cccnc43)C2)nc1Cl.
What is the InChIKey of 4-chloro-2-[[(1R,3S)-3-imidazo[4,5-b]pyridin-3-ylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is AIHDTWSFDPOPKU-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H16ClN7/c18-15-11(8-19)9-21-17(24-15)23-12-3-1-4-13(7-12)25-10-22-14-5-2-6-20-16(14)25/h2,5-6,9-10,12-13H,1,3-4,7H2,(H,21,23,24)/t12-,13+/m1/s1.
What are the key properties of 4-chloro-2-[[(1R,3S)-3-imidazo[4,5-b]pyridin-3-ylcyclohexyl]amino]pyrimidine-5-carbonitrile?
4-chloro-2-[[(1R,3S)-3-imidazo[4,5-b]pyridin-3-ylcyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 353.82 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(1R,3S)-3-imidazo[4,5-b]pyridin-3-ylcyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170646204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).