[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-propan-2-ylphenyl)carbamate;dihydrochloride

C31H47Cl2N9O2 — CID 69020848

IUPAC[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-propan-2-ylphenyl)carbamate;dihydrochloride
SMILESCC(C)c1ccc(NC(=O)ON2CCC(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4C3CCCC3)CC2)cc1.Cl.Cl
InChIInChI=1S/C31H45N9O2.2ClH/c1-20(2)21-7-11-24(12-8-21)36-31(41)42-39-17-15-25(16-18-39)34-28-27-29(40(19-33-27)26-5-3-4-6-26)38-30(37-28)35-23-13-9-22(32)10-14-23;;/h7-8,11-12,19-20,22-23,25-26H,3-6,9-10,13-18,32H2,1-2H3,(H,36,41)(H2,34,35,37,38);2*1H
InChIKeyHGLRKKYREQYRPO-UHFFFAOYSA-N
MW648.68 g/mol
LogP6.63
Rot. Bonds8

About [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-propan-2-ylphenyl)carbamate;dihydrochloride

[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-propan-2-ylphenyl)carbamate;dihydrochloride (PubChem CID 69020848) has the molecular formula C31H47Cl2N9O2 and a molecular weight of 648.68 g/mol. Its IUPAC name is [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-propan-2-ylphenyl)carbamate;dihydrochloride.

Molecular Properties

Compound Name[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-propan-2-ylphenyl)carbamate;dihydrochloride
PubChem CID69020848
Molecular FormulaC31H47Cl2N9O2
Molecular Weight648.68 g/mol
Exact Mass647.32
IUPAC Name[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-propan-2-ylphenyl)carbamate;dihydrochloride
SMILESCC(C)c1ccc(NC(=O)ON2CCC(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4C3CCCC3)CC2)cc1.Cl.Cl
InChIInChI=1S/C31H45N9O2.2ClH/c1-20(2)21-7-11-24(12-8-21)36-31(41)42-39-17-15-25(16-18-39)34-28-27-29(40(19-33-27)26-5-3-4-6-26)38-30(37-28)35-23-13-9-22(32)10-14-23;;/h7-8,11-12,19-20,22-23,25-26H,3-6,9-10,13-18,32H2,1-2H3,(H,36,41)(H2,34,35,37,38);2*1H
InChIKeyHGLRKKYREQYRPO-UHFFFAOYSA-N
XLogP6.63
TPSA135.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.68
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-fluorophenyl)carbamate;dihydrochloride
CID 69023573
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[4-(trifluoromethyl)phenyl]carbamate;dihydrochloride
CID 69023609
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-ethoxyphenyl)carbamate
CID 69021932
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(3,5-dichlorophenyl)carbamate;dihydrochloride
CID 69021225
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[(1R)-1-phenylethyl]carbamate;dihydrochloride
CID 69020517
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-cyclohexylcarbamate;dihydrochloride
CID 69024491
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(2,4-dichlorophenyl)carbamate;dihydrochloride
CID 69023105
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] 2-methylpropyl carbonate;dihydrochloride
CID 69020847
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate;dihydrochloride
CID 87660007
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]piperidin-1-yl] butyl carbonate
CID 69020294
(4-methylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride
CID 69021840

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-propan-2-ylphenyl)carbamate;dihydrochloride?
The IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-propan-2-ylphenyl)carbamate;dihydrochloride (CID 69020848) is [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-propan-2-ylphenyl)carbamate;dihydrochloride.
What is the SMILES notation for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-propan-2-ylphenyl)carbamate;dihydrochloride?
The canonical SMILES for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-propan-2-ylphenyl)carbamate;dihydrochloride is CC(C)c1ccc(NC(=O)ON2CCC(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4C3CCCC3)CC2)cc1.Cl.Cl.
What is the InChIKey of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-propan-2-ylphenyl)carbamate;dihydrochloride?
The InChIKey is HGLRKKYREQYRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N9O2.2ClH/c1-20(2)21-7-11-24(12-8-21)36-31(41)42-39-17-15-25(16-18-39)34-28-27-29(40(19-33-27)26-5-3-4-6-26)38-30(37-28)35-23-13-9-22(32)10-14-23;;/h7-8,11-12,19-20,22-23,25-26H,3-6,9-10,13-18,32H2,1-2H3,(H,36,41)(H2,34,35,37,38);2*1H.
What are the key properties of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-propan-2-ylphenyl)carbamate;dihydrochloride?
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-propan-2-ylphenyl)carbamate;dihydrochloride has a molecular weight of 648.68 g/mol, XLogP of 6.63, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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] N-(4-propan-2-ylphenyl)carbamate;dihydrochloride is sourced from PubChem (CID 69020848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).