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

C28H47Cl2N9O2 — CID 69024491

IUPAC[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-cyclohexylcarbamate;dihydrochloride
SMILESCl.Cl.NC1CCC(Nc2nc(NC3CCN(OC(=O)NC4CCCCC4)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C28H45N9O2.2ClH/c29-19-10-12-21(13-11-19)32-27-34-25(24-26(35-27)37(18-30-24)23-8-4-5-9-23)31-22-14-16-36(17-15-22)39-28(38)33-20-6-2-1-3-7-20;;/h18-23H,1-17,29H2,(H,33,38)(H2,31,32,34,35);2*1H
InChIKeyFGPSVGZOTMFVSC-UHFFFAOYSA-N
MW612.65 g/mol
LogP5.32
Rot. Bonds7

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

[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-cyclohexylcarbamate;dihydrochloride (PubChem CID 69024491) has the molecular formula C28H47Cl2N9O2 and a molecular weight of 612.65 g/mol. Its IUPAC name is [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-cyclohexylcarbamate;dihydrochloride.

Molecular Properties

Compound Name[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-cyclohexylcarbamate;dihydrochloride
PubChem CID69024491
Molecular FormulaC28H47Cl2N9O2
Molecular Weight612.65 g/mol
Exact Mass611.32
IUPAC Name[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-cyclohexylcarbamate;dihydrochloride
SMILESCl.Cl.NC1CCC(Nc2nc(NC3CCN(OC(=O)NC4CCCCC4)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C28H45N9O2.2ClH/c29-19-10-12-21(13-11-19)32-27-34-25(24-26(35-27)37(18-30-24)23-8-4-5-9-23)31-22-14-16-36(17-15-22)39-28(38)33-20-6-2-1-3-7-20;;/h18-23H,1-17,29H2,(H,33,38)(H2,31,32,34,35);2*1H
InChIKeyFGPSVGZOTMFVSC-UHFFFAOYSA-N
XLogP5.32
TPSA135.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 55.32
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-(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-(4-propan-2-ylphenyl)carbamate;dihydrochloride
CID 69020848
[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] 2-methylpropyl carbonate;dihydrochloride
CID 69020847
[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] N-(4-ethoxyphenyl)carbamate
CID 69021932
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] butyl carbonate
CID 69020294
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate;dihydrochloride
CID 87660007
(4-methylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride
CID 69021840
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride
CID 69022365

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-cyclohexylcarbamate;dihydrochloride?
The IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-cyclohexylcarbamate;dihydrochloride (CID 69024491) is [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-cyclohexylcarbamate;dihydrochloride.
What is the SMILES notation for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-cyclohexylcarbamate;dihydrochloride?
The canonical SMILES for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-cyclohexylcarbamate;dihydrochloride is Cl.Cl.NC1CCC(Nc2nc(NC3CCN(OC(=O)NC4CCCCC4)CC3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-cyclohexylcarbamate;dihydrochloride?
The InChIKey is FGPSVGZOTMFVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N9O2.2ClH/c29-19-10-12-21(13-11-19)32-27-34-25(24-26(35-27)37(18-30-24)23-8-4-5-9-23)31-22-14-16-36(17-15-22)39-28(38)33-20-6-2-1-3-7-20;;/h18-23H,1-17,29H2,(H,33,38)(H2,31,32,34,35);2*1H.
What are the key properties of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-cyclohexylcarbamate;dihydrochloride?
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-cyclohexylcarbamate;dihydrochloride has a molecular weight of 612.65 g/mol, XLogP of 5.32, 7 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-cyclohexylcarbamate;dihydrochloride is sourced from PubChem (CID 69024491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).