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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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).