4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide

C29H38N10O — CID 91464326

IUPAC4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCC(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4C3CCCC3)CC2)c1
InChIInChI=1S/C29H38N10O/c30-17-19-4-3-5-23(16-19)35-29(40)38-14-12-22(13-15-38)33-26-25-27(39(18-32-25)24-6-1-2-7-24)37-28(36-26)34-21-10-8-20(31)9-11-21/h3-5,16,18,20-22,24H,1-2,6-15,31H2,(H,35,40)(H2,33,34,36,37)
InChIKeyRMLVUHMZDBPELP-UHFFFAOYSA-N
MW542.69 g/mol
LogP4.60
Rot. Bonds6

About 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide

4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide (PubChem CID 91464326) has the molecular formula C29H38N10O and a molecular weight of 542.69 g/mol. Its IUPAC name is 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide
PubChem CID91464326
Molecular FormulaC29H38N10O
Molecular Weight542.69 g/mol
Exact Mass542.32
IUPAC Name4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCC(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4C3CCCC3)CC2)c1
InChIInChI=1S/C29H38N10O/c30-17-19-4-3-5-23(16-19)35-29(40)38-14-12-22(13-15-38)33-26-25-27(39(18-32-25)24-6-1-2-7-24)37-28(36-26)34-21-10-8-20(31)9-11-21/h3-5,16,18,20-22,24H,1-2,6-15,31H2,(H,35,40)(H2,33,34,36,37)
InChIKeyRMLVUHMZDBPELP-UHFFFAOYSA-N
XLogP4.60
TPSA149.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.69
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 91326556
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride
CID 69022365
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-methylbut-2-en-1-one;dihydrochloride
CID 10166237
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-hydroxy-2-phenylethanone;dihydrochloride
CID 22563806
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide
CID 69020100
acetonitrile;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-phenylpurine-2,6-diamine
CID 69349660
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone
CID 10187811
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-phenylbutan-1-one
CID 10282549
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride
CID 10211136
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one
CID 10144126
ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate
CID 10121127
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-fluorophenyl)carbamate;dihydrochloride
CID 69023573

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide (CID 91464326) is 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide is N#Cc1cccc(NC(=O)N2CCC(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4C3CCCC3)CC2)c1.
What is the InChIKey of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide?
The InChIKey is RMLVUHMZDBPELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N10O/c30-17-19-4-3-5-23(16-19)35-29(40)38-14-12-22(13-15-38)33-26-25-27(39(18-32-25)24-6-1-2-7-24)37-28(36-26)34-21-10-8-20(31)9-11-21/h3-5,16,18,20-22,24H,1-2,6-15,31H2,(H,35,40)(H2,33,34,36,37).
What are the key properties of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide?
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide has a molecular weight of 542.69 g/mol, XLogP of 4.60, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 91464326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).