2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine

C28H39ClN8 — CID 22896351

IUPAC2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NC3CCN(Cc4ccccc4Cl)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C28H39ClN8/c29-24-8-4-1-5-19(24)17-36-15-13-22(14-16-36)32-26-25-27(37(18-31-25)23-6-2-3-7-23)35-28(34-26)33-21-11-9-20(30)10-12-21/h1,4-5,8,18,20-23H,2-3,6-7,9-17,30H2,(H2,32,33,34,35)
InChIKeyATCAMCWGGZKOBS-UHFFFAOYSA-N
MW523.13 g/mol
LogP5.35
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine (PubChem CID 22896351) has the molecular formula C28H39ClN8 and a molecular weight of 523.13 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
PubChem CID22896351
Molecular FormulaC28H39ClN8
Molecular Weight523.13 g/mol
Exact Mass522.30
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NC3CCN(Cc4ccccc4Cl)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C28H39ClN8/c29-24-8-4-1-5-19(24)17-36-15-13-22(14-16-36)32-26-25-27(37(18-31-25)23-6-2-3-7-23)35-28(34-26)33-21-11-9-20(30)10-12-21/h1,4-5,8,18,20-23H,2-3,6-7,9-17,30H2,(H2,32,33,34,35)
InChIKeyATCAMCWGGZKOBS-UHFFFAOYSA-N
XLogP5.35
TPSA96.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.13
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine with MolForge

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Related Compounds

2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
CID 22896349
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(cyclopropylmethyl)piperidin-4-yl]purine-2,6-diamine
CID 22896340
2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 22896358
2-N-(4-aminocyclohexyl)-6-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
CID 59072120
6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine
CID 10153104
6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[3-(diethylamino)propyl]piperidin-4-yl]purine-2,6-diamine
CID 10128431
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine
CID 10195908
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-hydroxy-2-phenylethanone;dihydrochloride
CID 22563806
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine
CID 10239878
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methylphenyl)methyl]piperidin-1-yl]purine-2,6-diamine
CID 18001664
5-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pent-4-enal
CID 173224325
2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 18473431

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine (CID 22896351) is 2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine is NC1CCC(Nc2nc(NC3CCN(Cc4ccccc4Cl)CC3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine?
The InChIKey is ATCAMCWGGZKOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN8/c29-24-8-4-1-5-19(24)17-36-15-13-22(14-16-36)32-26-25-27(37(18-31-25)23-6-2-3-7-23)35-28(34-26)33-21-11-9-20(30)10-12-21/h1,4-5,8,18,20-23H,2-3,6-7,9-17,30H2,(H2,32,33,34,35).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine has a molecular weight of 523.13 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine is sourced from PubChem (CID 22896351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).