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

C30H45Cl2N9O2 — CID 69020517

IUPAC[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[(1R)-1-phenylethyl]carbamate;dihydrochloride
SMILESC[C@@H](NC(=O)ON1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1)c1ccccc1.Cl.Cl
InChIInChI=1S/C30H43N9O2.2ClH/c1-20(21-7-3-2-4-8-21)33-30(40)41-38-17-15-24(16-18-38)34-27-26-28(39(19-32-26)25-9-5-6-10-25)37-29(36-27)35-23-13-11-22(31)12-14-23;;/h2-4,7-8,19-20,22-25H,5-6,9-18,31H2,1H3,(H,33,40)(H2,34,35,36,37);2*1H/t20-,22?,23?;;/m1../s1
InChIKeyXXXXTUXESOFKTA-KHUDNXHESA-N
MW634.66 g/mol
LogP5.75
Rot. Bonds8

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

[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[(1R)-1-phenylethyl]carbamate;dihydrochloride (PubChem CID 69020517) has the molecular formula C30H45Cl2N9O2 and a molecular weight of 634.66 g/mol. Its IUPAC name is [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[(1R)-1-phenylethyl]carbamate;dihydrochloride.

Molecular Properties

Compound Name[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[(1R)-1-phenylethyl]carbamate;dihydrochloride
PubChem CID69020517
Molecular FormulaC30H45Cl2N9O2
Molecular Weight634.66 g/mol
Exact Mass633.31
IUPAC Name[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[(1R)-1-phenylethyl]carbamate;dihydrochloride
SMILESC[C@@H](NC(=O)ON1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1)c1ccccc1.Cl.Cl
InChIInChI=1S/C30H43N9O2.2ClH/c1-20(21-7-3-2-4-8-21)33-30(40)41-38-17-15-24(16-18-38)34-27-26-28(39(19-32-26)25-9-5-6-10-25)37-29(36-27)35-23-13-11-22(31)12-14-23;;/h2-4,7-8,19-20,22-25H,5-6,9-18,31H2,1H3,(H,33,40)(H2,34,35,36,37);2*1H/t20-,22?,23?;;/m1../s1
InChIKeyXXXXTUXESOFKTA-KHUDNXHESA-N
XLogP5.75
TPSA135.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.66
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[(1R)-1-phenylethyl]carbamate;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-propan-2-ylphenyl)carbamate;dihydrochloride
CID 69020848
[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] 2-methylpropyl carbonate;dihydrochloride
CID 69020847
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]piperidin-1-yl] N-(4-fluorophenyl)carbamate;dihydrochloride
CID 69023573
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]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride
CID 69022365
[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-[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-(2,4-dichlorophenyl)carbamate;dihydrochloride
CID 69023105
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] butyl carbonate
CID 69020294

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[(1R)-1-phenylethyl]carbamate;dihydrochloride?
The IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[(1R)-1-phenylethyl]carbamate;dihydrochloride (CID 69020517) is [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[(1R)-1-phenylethyl]carbamate;dihydrochloride.
What is the SMILES notation for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[(1R)-1-phenylethyl]carbamate;dihydrochloride?
The canonical SMILES for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[(1R)-1-phenylethyl]carbamate;dihydrochloride is C[C@@H](NC(=O)ON1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1)c1ccccc1.Cl.Cl.
What is the InChIKey of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[(1R)-1-phenylethyl]carbamate;dihydrochloride?
The InChIKey is XXXXTUXESOFKTA-KHUDNXHESA-N. The full InChI is InChI=1S/C30H43N9O2.2ClH/c1-20(21-7-3-2-4-8-21)33-30(40)41-38-17-15-24(16-18-38)34-27-26-28(39(19-32-26)25-9-5-6-10-25)37-29(36-27)35-23-13-11-22(31)12-14-23;;/h2-4,7-8,19-20,22-25H,5-6,9-18,31H2,1H3,(H,33,40)(H2,34,35,36,37);2*1H/t20-,22?,23?;;/m1../s1.
What are the key properties of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[(1R)-1-phenylethyl]carbamate;dihydrochloride?
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[(1R)-1-phenylethyl]carbamate;dihydrochloride has a molecular weight of 634.66 g/mol, XLogP of 5.75, 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-[(1R)-1-phenylethyl]carbamate;dihydrochloride is sourced from PubChem (CID 69020517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).