4-[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-8-(2-chloro-4,6-difluoroanilino)purin-9-yl]cyclohexane-1-carboxamide

C30H33ClF2N8O — CID 121254297

IUPAC4-[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-8-(2-chloro-4,6-difluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(F)cc(F)cc3Cl)nc3cnc(N[C@@H]4CCCN(Cc5ccccc5)C4)nc32)CC1
InChIInChI=1S/C30H33ClF2N8O/c31-23-13-20(32)14-24(33)26(23)38-30-37-25-15-35-29(39-28(25)41(30)22-10-8-19(9-11-22)27(34)42)36-21-7-4-12-40(17-21)16-18-5-2-1-3-6-18/h1-3,5-6,13-15,19,21-22H,4,7-12,16-17H2,(H2,34,42)(H,37,38)(H,35,36,39)/t19?,21-,22?/m1/s1
InChIKeyAKHMWBATAQYHLE-NJEKYYFSSA-N
MW595.10 g/mol
LogP5.79
Rot. Bonds8

About 4-[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-8-(2-chloro-4,6-difluoroanilino)purin-9-yl]cyclohexane-1-carboxamide

4-[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-8-(2-chloro-4,6-difluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254297) has the molecular formula C30H33ClF2N8O and a molecular weight of 595.10 g/mol. Its IUPAC name is 4-[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-8-(2-chloro-4,6-difluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-8-(2-chloro-4,6-difluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121254297
Molecular FormulaC30H33ClF2N8O
Molecular Weight595.10 g/mol
Exact Mass594.24
IUPAC Name4-[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-8-(2-chloro-4,6-difluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(F)cc(F)cc3Cl)nc3cnc(N[C@@H]4CCCN(Cc5ccccc5)C4)nc32)CC1
InChIInChI=1S/C30H33ClF2N8O/c31-23-13-20(32)14-24(33)26(23)38-30-37-25-15-35-29(39-28(25)41(30)22-10-8-19(9-11-22)27(34)42)36-21-7-4-12-40(17-21)16-18-5-2-1-3-6-18/h1-3,5-6,13-15,19,21-22H,4,7-12,16-17H2,(H2,34,42)(H,37,38)(H,35,36,39)/t19?,21-,22?/m1/s1
InChIKeyAKHMWBATAQYHLE-NJEKYYFSSA-N
XLogP5.79
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.10
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(3R)-1-phenylpiperidin-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254119
4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121252871
4-[8-(2-chloro-4,6-difluoroanilino)-2-[(4-hydroxyoxolan-3-yl)amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253923
methyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate
CID 121254150
3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid
CID 130475776
4-[2-[[(3S)-3-hydroxycyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121261091
4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2R)-1-hydroxypropan-2-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253342
4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3S)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253973
4-[8-(2,6-dichloro-4-fluoroanilino)-2-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253982
4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253246
4-[8-(4-chloro-2,6-difluoroanilino)-2-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253491
4-[[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-9-methylpurin-8-yl]amino]-3-chloro-5-fluorobenzonitrile
CID 138501965

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-8-(2-chloro-4,6-difluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-8-(2-chloro-4,6-difluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 121254297) is 4-[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-8-(2-chloro-4,6-difluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-8-(2-chloro-4,6-difluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-8-(2-chloro-4,6-difluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(F)cc(F)cc3Cl)nc3cnc(N[C@@H]4CCCN(Cc5ccccc5)C4)nc32)CC1.
What is the InChIKey of 4-[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-8-(2-chloro-4,6-difluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is AKHMWBATAQYHLE-NJEKYYFSSA-N. The full InChI is InChI=1S/C30H33ClF2N8O/c31-23-13-20(32)14-24(33)26(23)38-30-37-25-15-35-29(39-28(25)41(30)22-10-8-19(9-11-22)27(34)42)36-21-7-4-12-40(17-21)16-18-5-2-1-3-6-18/h1-3,5-6,13-15,19,21-22H,4,7-12,16-17H2,(H2,34,42)(H,37,38)(H,35,36,39)/t19?,21-,22?/m1/s1.
What are the key properties of 4-[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-8-(2-chloro-4,6-difluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
4-[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-8-(2-chloro-4,6-difluoroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 595.10 g/mol, XLogP of 5.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-8-(2-chloro-4,6-difluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).