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

C29H42N8 — CID 22896358

IUPAC2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCC3CCN(Cc4ccccc4)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C29H42N8/c30-23-10-12-24(13-11-23)33-29-34-27(26-28(35-29)37(20-32-26)25-8-4-5-9-25)31-18-21-14-16-36(17-15-21)19-22-6-2-1-3-7-22/h1-3,6-7,20-21,23-25H,4-5,8-19,30H2,(H2,31,33,34,35)
InChIKeyZTOYJSYNHXRTAM-UHFFFAOYSA-N
MW502.71 g/mol
LogP4.95
Rot. Bonds8

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

2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine (PubChem CID 22896358) has the molecular formula C29H42N8 and a molecular weight of 502.71 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine
PubChem CID22896358
Molecular FormulaC29H42N8
Molecular Weight502.71 g/mol
Exact Mass502.35
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCC3CCN(Cc4ccccc4)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C29H42N8/c30-23-10-12-24(13-11-23)33-29-34-27(26-28(35-29)37(20-32-26)25-8-4-5-9-25)31-18-21-14-16-36(17-15-21)19-22-6-2-1-3-7-22/h1-3,6-7,20-21,23-25H,4-5,8-19,30H2,(H2,31,33,34,35)
InChIKeyZTOYJSYNHXRTAM-UHFFFAOYSA-N
XLogP4.95
TPSA96.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.71
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-6-N-propylpurine-2,6-diamine
CID 117091774
2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
CID 22896351
4-N-[9-cyclopentyl-6-[2-(2-phenylethyl)hydrazinyl]purin-2-yl]cyclohexane-1,4-diamine
CID 18473325
6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine
CID 10153104
6-N-benzyl-2-N-cyclohexyl-9-cyclopentylpurine-2,6-diamine
CID 59552324
2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 18473431
tert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate
CID 69019914
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(cyclopropylmethyl)piperidin-4-yl]purine-2,6-diamine
CID 22896340
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine
CID 18002188
2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride
CID 18457591
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-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]purine-2,6-diamine
CID 18002070

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine (CID 22896358) is 2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine is NC1CCC(Nc2nc(NCC3CCN(Cc4ccccc4)CC3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine?
The InChIKey is ZTOYJSYNHXRTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N8/c30-23-10-12-24(13-11-23)33-29-34-27(26-28(35-29)37(20-32-26)25-8-4-5-9-25)31-18-21-14-16-36(17-15-21)19-22-6-2-1-3-7-22/h1-3,6-7,20-21,23-25H,4-5,8-19,30H2,(H2,31,33,34,35).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine has a molecular weight of 502.71 g/mol, XLogP of 4.95, 8 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-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine is sourced from PubChem (CID 22896358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).