[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone

C32H46N8O — CID 10187811

IUPAC[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4C3CCCC3)CC2)cc1
InChIInChI=1S/C32H46N8O/c1-32(2,3)22-10-8-21(9-11-22)30(41)39-18-16-25(17-19-39)35-28-27-29(40(20-34-27)26-6-4-5-7-26)38-31(37-28)36-24-14-12-23(33)13-15-24/h8-11,20,23-26H,4-7,12-19,33H2,1-3H3,(H2,35,36,37,38)
InChIKeyYTBNKNOCVDROAW-UHFFFAOYSA-N
MW558.78 g/mol
LogP5.64
Rot. Bonds6

About [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone

[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone (PubChem CID 10187811) has the molecular formula C32H46N8O and a molecular weight of 558.78 g/mol. Its IUPAC name is [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone
PubChem CID10187811
Molecular FormulaC32H46N8O
Molecular Weight558.78 g/mol
Exact Mass558.38
IUPAC Name[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4C3CCCC3)CC2)cc1
InChIInChI=1S/C32H46N8O/c1-32(2,3)22-10-8-21(9-11-22)30(41)39-18-16-25(17-19-39)35-28-27-29(40(20-34-27)26-6-4-5-7-26)38-31(37-28)36-24-14-12-23(33)13-15-24/h8-11,20,23-26H,4-7,12-19,33H2,1-3H3,(H2,35,36,37,38)
InChIKeyYTBNKNOCVDROAW-UHFFFAOYSA-N
XLogP5.64
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.78
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone with MolForge

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Related Compounds

[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 10121839
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(2-bromophenyl)methanone
CID 22563821
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-methylbut-2-en-1-one;dihydrochloride
CID 10166237
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride
CID 69022365
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-ethylpiperidine-1-carboxamide
CID 69021040
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]but-2-en-1-one;dihydrochloride
CID 69019122
(4-methoxycarbonylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride
CID 10304982
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-phenylbutan-1-one
CID 10282549
ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate
CID 10121127
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one
CID 10144126
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-hydroxy-2-phenylethanone;dihydrochloride
CID 22563806
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride
CID 10144125

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone?
The IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone (CID 10187811) is [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone.
What is the SMILES notation for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone?
The canonical SMILES for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone is CC(C)(C)c1ccc(C(=O)N2CCC(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4C3CCCC3)CC2)cc1.
What is the InChIKey of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone?
The InChIKey is YTBNKNOCVDROAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N8O/c1-32(2,3)22-10-8-21(9-11-22)30(41)39-18-16-25(17-19-39)35-28-27-29(40(20-34-27)26-6-4-5-7-26)38-31(37-28)36-24-14-12-23(33)13-15-24/h8-11,20,23-26H,4-7,12-19,33H2,1-3H3,(H2,35,36,37,38).
What are the key properties of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone?
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone has a molecular weight of 558.78 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 10187811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).