9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine

C24H31ClN6O — CID 147080526

IUPAC9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
SMILESCC1(Cc2ncc3nc(Nc4cccc(Cl)c4)n(C4CCC(N)CC4)c3n2)CCOCC1
InChIInChI=1S/C24H31ClN6O/c1-24(9-11-32-12-10-24)14-21-27-15-20-22(30-21)31(19-7-5-17(26)6-8-19)23(29-20)28-18-4-2-3-16(25)13-18/h2-4,13,15,17,19H,5-12,14,26H2,1H3,(H,28,29)
InChIKeyBGUZAHAVPODJFO-UHFFFAOYSA-N
MW455.01 g/mol
LogP5.02
Rot. Bonds5

About 9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine

9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine (PubChem CID 147080526) has the molecular formula C24H31ClN6O and a molecular weight of 455.01 g/mol. Its IUPAC name is 9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine.

Molecular Properties

Compound Name9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
PubChem CID147080526
Molecular FormulaC24H31ClN6O
Molecular Weight455.01 g/mol
Exact Mass454.22
IUPAC Name9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
SMILESCC1(Cc2ncc3nc(Nc4cccc(Cl)c4)n(C4CCC(N)CC4)c3n2)CCOCC1
InChIInChI=1S/C24H31ClN6O/c1-24(9-11-32-12-10-24)14-21-27-15-20-22(30-21)31(19-7-5-17(26)6-8-19)23(29-20)28-18-4-2-3-16(25)13-18/h2-4,13,15,17,19H,5-12,14,26H2,1H3,(H,28,29)
InChIKeyBGUZAHAVPODJFO-UHFFFAOYSA-N
XLogP5.02
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.01
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine with MolForge

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Related Compounds

9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
CID 158399088
9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
CID 159076407
2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine
CID 148812916
8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 139513808
8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine
CID 145413166
4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253798
4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 159065694
8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 145413204
ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine
CID 168982679
9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine
CID 175751782
4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254379
4-N-[5-chloro-4-[6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906397

Frequently Asked Questions

What is the IUPAC name of 9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine?
The IUPAC name of 9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine (CID 147080526) is 9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine.
What is the SMILES notation for 9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine?
The canonical SMILES for 9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine is CC1(Cc2ncc3nc(Nc4cccc(Cl)c4)n(C4CCC(N)CC4)c3n2)CCOCC1.
What is the InChIKey of 9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine?
The InChIKey is BGUZAHAVPODJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O/c1-24(9-11-32-12-10-24)14-21-27-15-20-22(30-21)31(19-7-5-17(26)6-8-19)23(29-20)28-18-4-2-3-16(25)13-18/h2-4,13,15,17,19H,5-12,14,26H2,1H3,(H,28,29).
What are the key properties of 9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine?
9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine has a molecular weight of 455.01 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine is sourced from PubChem (CID 147080526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).