4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide

C23H28ClN7O — CID 121253798

IUPAC4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3cccc(Cl)c3)nc3cnc(NC4CCCC4)nc32)CC1
InChIInChI=1S/C23H28ClN7O/c24-15-4-3-7-17(12-15)28-23-29-19-13-26-22(27-16-5-1-2-6-16)30-21(19)31(23)18-10-8-14(9-11-18)20(25)32/h3-4,7,12-14,16,18H,1-2,5-6,8-11H2,(H2,25,32)(H,28,29)(H,26,27,30)
InChIKeySWNIMSSHPKPRMJ-UHFFFAOYSA-N
MW453.98 g/mol
LogP4.79
Rot. Bonds6

About 4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide

4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121253798) has the molecular formula C23H28ClN7O and a molecular weight of 453.98 g/mol. Its IUPAC name is 4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121253798
Molecular FormulaC23H28ClN7O
Molecular Weight453.98 g/mol
Exact Mass453.20
IUPAC Name4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3cccc(Cl)c3)nc3cnc(NC4CCCC4)nc32)CC1
InChIInChI=1S/C23H28ClN7O/c24-15-4-3-7-17(12-15)28-23-29-19-13-26-22(27-16-5-1-2-6-16)30-21(19)31(23)18-10-8-14(9-11-18)20(25)32/h3-4,7,12-14,16,18H,1-2,5-6,8-11H2,(H2,25,32)(H,28,29)(H,26,27,30)
InChIKeySWNIMSSHPKPRMJ-UHFFFAOYSA-N
XLogP4.79
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.98
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253880
4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254379
4-[2-[(3-hydroxycyclohexyl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 140709270
4-[8-(4-chloro-2,6-difluoroanilino)-2-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253491
3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid
CID 130475776
4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254567
4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254227
4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121261039
4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254300
4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254495
4-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253868
4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3R)-oxan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121252874

Frequently Asked Questions

What is the IUPAC name of 4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide (CID 121253798) is 4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3cccc(Cl)c3)nc3cnc(NC4CCCC4)nc32)CC1.
What is the InChIKey of 4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is SWNIMSSHPKPRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O/c24-15-4-3-7-17(12-15)28-23-29-19-13-26-22(27-16-5-1-2-6-16)30-21(19)31(23)18-10-8-14(9-11-18)20(25)32/h3-4,7,12-14,16,18H,1-2,5-6,8-11H2,(H2,25,32)(H,28,29)(H,26,27,30).
What are the key properties of 4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 453.98 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121253798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).