N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine

C30H36N6O — CID 117088891

IUPACN-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine
SMILESCOc1ccc(-c2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(C4CCCCC4)c3n2)cc1
InChIInChI=1S/C30H36N6O/c1-37-26-14-12-23(13-15-26)28-33-29(27-30(34-28)36(21-31-27)25-10-6-3-7-11-25)32-24-16-18-35(19-17-24)20-22-8-4-2-5-9-22/h2,4-5,8-9,12-15,21,24-25H,3,6-7,10-11,16-20H2,1H3,(H,32,33,34)
InChIKeyCMLQMTBAHASHBD-UHFFFAOYSA-N
MW496.66 g/mol
LogP6.08
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine

N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine (PubChem CID 117088891) has the molecular formula C30H36N6O and a molecular weight of 496.66 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine
PubChem CID117088891
Molecular FormulaC30H36N6O
Molecular Weight496.66 g/mol
Exact Mass496.30
IUPAC NameN-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine
SMILESCOc1ccc(-c2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(C4CCCCC4)c3n2)cc1
InChIInChI=1S/C30H36N6O/c1-37-26-14-12-23(13-15-26)28-33-29(27-30(34-28)36(21-31-27)25-10-6-3-7-11-25)32-24-16-18-35(19-17-24)20-22-8-4-2-5-9-22/h2,4-5,8-9,12-15,21,24-25H,3,6-7,10-11,16-20H2,1H3,(H,32,33,34)
InChIKeyCMLQMTBAHASHBD-UHFFFAOYSA-N
XLogP6.08
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine with MolForge

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Related Compounds

2-N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-6-N-propylpurine-2,6-diamine
CID 117091774
tert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate
CID 69019914
2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 22896358
4-N-(1-benzylpiperidin-4-yl)-6-N-cyclopentyl-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 134107688
9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)purin-6-amine
CID 117093779
[4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117085522
2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
CID 22896351
9-cyclohexyl-N-cyclopropyl-2-(6-morpholin-4-yl-3-pyridinyl)purin-6-amine
CID 117089738
6-N-benzyl-2-N-cyclohexyl-9-cyclopentylpurine-2,6-diamine
CID 59552324
4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide
CID 117093893
2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 18001903
N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
CID 117091143

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine (CID 117088891) is N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine is COc1ccc(-c2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(C4CCCCC4)c3n2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine?
The InChIKey is CMLQMTBAHASHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O/c1-37-26-14-12-23(13-15-26)28-33-29(27-30(34-28)36(21-31-27)25-10-6-3-7-11-25)32-24-16-18-35(19-17-24)20-22-8-4-2-5-9-22/h2,4-5,8-9,12-15,21,24-25H,3,6-7,10-11,16-20H2,1H3,(H,32,33,34).
What are the key properties of N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine?
N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine has a molecular weight of 496.66 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine is sourced from PubChem (CID 117088891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).