tert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate

C33H48N8O2 — CID 69019914

IUPACtert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C33H48N8O2/c1-33(2,3)43-32(42)37-25-15-13-24(14-16-25)36-31-38-29(28-30(39-31)41(22-34-28)27-11-7-8-12-27)35-26-17-19-40(20-18-26)21-23-9-5-4-6-10-23/h4-6,9-10,22,24-27H,7-8,11-21H2,1-3H3,(H,37,42)(H2,35,36,38,39)
InChIKeyGQCVDDBJABHRDT-UHFFFAOYSA-N
MW588.80 g/mol
LogP6.27
Rot. Bonds8

About tert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 69019914) has the molecular formula C33H48N8O2 and a molecular weight of 588.80 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate
PubChem CID69019914
Molecular FormulaC33H48N8O2
Molecular Weight588.80 g/mol
Exact Mass588.39
IUPAC Nametert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C33H48N8O2/c1-33(2,3)43-32(42)37-25-15-13-24(14-16-25)36-31-38-29(28-30(39-31)41(22-34-28)27-11-7-8-12-27)35-26-17-19-40(20-18-26)21-23-9-5-4-6-10-23/h4-6,9-10,22,24-27H,7-8,11-21H2,1-3H3,(H,37,42)(H2,35,36,38,39)
InChIKeyGQCVDDBJABHRDT-UHFFFAOYSA-N
XLogP6.27
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.80
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate 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

2-N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-6-N-propylpurine-2,6-diamine
CID 117091774
2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 22896358
N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine
CID 117088891
2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
CID 22896351
6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine
CID 10153104
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-cyclohexylcarbamate;dihydrochloride
CID 69024491
6-N-benzyl-2-N-cyclohexyl-9-cyclopentylpurine-2,6-diamine
CID 59552324
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
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] N-[(1R)-1-phenylethyl]carbamate;dihydrochloride
CID 69020517
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-hydroxy-2-phenylethanone;dihydrochloride
CID 22563806
tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate
CID 90708252

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate (CID 69019914) is tert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of tert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is GQCVDDBJABHRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N8O2/c1-33(2,3)43-32(42)37-25-15-13-24(14-16-25)36-31-38-29(28-30(39-31)41(22-34-28)27-11-7-8-12-27)35-26-17-19-40(20-18-26)21-23-9-5-4-6-10-23/h4-6,9-10,22,24-27H,7-8,11-21H2,1-3H3,(H,37,42)(H2,35,36,38,39).
What are the key properties of tert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 588.80 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 69019914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).