4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C29H38F3N9O — CID 91326556

IUPAC4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESNC1CCC(Nc2nc(NC3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C29H38F3N9O/c30-29(31,32)18-4-3-5-22(16-18)37-28(42)40-14-12-21(13-15-40)35-25-24-26(41(17-34-24)23-6-1-2-7-23)39-27(38-25)36-20-10-8-19(33)9-11-20/h3-5,16-17,19-21,23H,1-2,6-15,33H2,(H,37,42)(H2,35,36,38,39)
InChIKeyLDQUURNZPVTVHB-UHFFFAOYSA-N
MW585.68 g/mol
LogP5.75
Rot. Bonds6

About 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 91326556) has the molecular formula C29H38F3N9O and a molecular weight of 585.68 g/mol. Its IUPAC name is 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID91326556
Molecular FormulaC29H38F3N9O
Molecular Weight585.68 g/mol
Exact Mass585.32
IUPAC Name4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESNC1CCC(Nc2nc(NC3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C29H38F3N9O/c30-29(31,32)18-4-3-5-22(16-18)37-28(42)40-14-12-21(13-15-40)35-25-24-26(41(17-34-24)23-6-1-2-7-23)39-27(38-25)36-20-10-8-19(33)9-11-20/h3-5,16-17,19-21,23H,1-2,6-15,33H2,(H,37,42)(H2,35,36,38,39)
InChIKeyLDQUURNZPVTVHB-UHFFFAOYSA-N
XLogP5.75
TPSA126.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide with MolForge

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Related Compounds

4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide
CID 91464326
[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]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride
CID 69022365
[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]-(4-tert-butylphenyl)methanone
CID 10187811
[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-pentylpiperidine-1-carboxamide
CID 69020100
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]-2-phenylbutan-1-one
CID 10282549
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride
CID 10211136
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one
CID 10144126

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 91326556) is 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is NC1CCC(Nc2nc(NC3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is LDQUURNZPVTVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N9O/c30-29(31,32)18-4-3-5-22(16-18)37-28(42)40-14-12-21(13-15-40)35-25-24-26(41(17-34-24)23-6-1-2-7-23)39-27(38-25)36-20-10-8-19(33)9-11-20/h3-5,16-17,19-21,23H,1-2,6-15,33H2,(H,37,42)(H2,35,36,38,39).
What are the key properties of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 585.68 g/mol, XLogP of 5.75, 6 rotatable bonds, 4 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]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 91326556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).