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

C29H40Cl2F3N9O2 — CID 69023609

IUPAC[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[4-(trifluoromethyl)phenyl]carbamate;dihydrochloride
SMILESCl.Cl.NC1CCC(Nc2nc(NC3CCN(OC(=O)Nc4ccc(C(F)(F)F)cc4)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C29H38F3N9O2.2ClH/c30-29(31,32)18-5-9-21(10-6-18)37-28(42)43-40-15-13-22(14-16-40)35-25-24-26(41(17-34-24)23-3-1-2-4-23)39-27(38-25)36-20-11-7-19(33)8-12-20;;/h5-6,9-10,17,19-20,22-23H,1-4,7-8,11-16,33H2,(H,37,42)(H2,35,36,38,39);2*1H
InChIKeyYZRPMTZXMLOUFB-UHFFFAOYSA-N
MW674.60 g/mol
LogP6.53
Rot. Bonds7

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

[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[4-(trifluoromethyl)phenyl]carbamate;dihydrochloride (PubChem CID 69023609) has the molecular formula C29H40Cl2F3N9O2 and a molecular weight of 674.60 g/mol. Its IUPAC name is [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[4-(trifluoromethyl)phenyl]carbamate;dihydrochloride.

Molecular Properties

Compound Name[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[4-(trifluoromethyl)phenyl]carbamate;dihydrochloride
PubChem CID69023609
Molecular FormulaC29H40Cl2F3N9O2
Molecular Weight674.60 g/mol
Exact Mass673.26
IUPAC Name[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[4-(trifluoromethyl)phenyl]carbamate;dihydrochloride
SMILESCl.Cl.NC1CCC(Nc2nc(NC3CCN(OC(=O)Nc4ccc(C(F)(F)F)cc4)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C29H38F3N9O2.2ClH/c30-29(31,32)18-5-9-21(10-6-18)37-28(42)43-40-15-13-22(14-16-40)35-25-24-26(41(17-34-24)23-3-1-2-4-23)39-27(38-25)36-20-11-7-19(33)8-12-20;;/h5-6,9-10,17,19-20,22-23H,1-4,7-8,11-16,33H2,(H,37,42)(H2,35,36,38,39);2*1H
InChIKeyYZRPMTZXMLOUFB-UHFFFAOYSA-N
XLogP6.53
TPSA135.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.60
LogP ≤ 56.53
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-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate;dihydrochloride
CID 87660007
[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-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-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] N-[(1R)-1-phenylethyl]carbamate;dihydrochloride
CID 69020517
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 91326556
[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] butyl carbonate
CID 69020294
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone
CID 10187811

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[4-(trifluoromethyl)phenyl]carbamate;dihydrochloride?
The IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[4-(trifluoromethyl)phenyl]carbamate;dihydrochloride (CID 69023609) is [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[4-(trifluoromethyl)phenyl]carbamate;dihydrochloride.
What is the SMILES notation for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[4-(trifluoromethyl)phenyl]carbamate;dihydrochloride?
The canonical SMILES for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[4-(trifluoromethyl)phenyl]carbamate;dihydrochloride is Cl.Cl.NC1CCC(Nc2nc(NC3CCN(OC(=O)Nc4ccc(C(F)(F)F)cc4)CC3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[4-(trifluoromethyl)phenyl]carbamate;dihydrochloride?
The InChIKey is YZRPMTZXMLOUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N9O2.2ClH/c30-29(31,32)18-5-9-21(10-6-18)37-28(42)43-40-15-13-22(14-16-40)35-25-24-26(41(17-34-24)23-3-1-2-4-23)39-27(38-25)36-20-11-7-19(33)8-12-20;;/h5-6,9-10,17,19-20,22-23H,1-4,7-8,11-16,33H2,(H,37,42)(H2,35,36,38,39);2*1H.
What are the key properties of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[4-(trifluoromethyl)phenyl]carbamate;dihydrochloride?
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[4-(trifluoromethyl)phenyl]carbamate;dihydrochloride has a molecular weight of 674.60 g/mol, XLogP of 6.53, 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-[4-(trifluoromethyl)phenyl]carbamate;dihydrochloride is sourced from PubChem (CID 69023609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).