2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine

C23H26ClF3N6O — CID 18002167

IUPAC2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine
SMILESFC(F)(F)Oc1ccccc1CC1CCN(Nc2nc(Cl)nc3c2ncn3C2CCCC2)CC1
InChIInChI=1S/C23H26ClF3N6O/c24-22-29-20(19-21(30-22)33(14-28-19)17-6-2-3-7-17)31-32-11-9-15(10-12-32)13-16-5-1-4-8-18(16)34-23(25,26)27/h1,4-5,8,14-15,17H,2-3,6-7,9-13H2,(H,29,30,31)
InChIKeyKDVVHRBFMPUSCD-UHFFFAOYSA-N
MW494.95 g/mol
LogP5.78
Rot. Bonds6

About 2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine

2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine (PubChem CID 18002167) has the molecular formula C23H26ClF3N6O and a molecular weight of 494.95 g/mol. Its IUPAC name is 2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine.

Molecular Properties

Compound Name2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine
PubChem CID18002167
Molecular FormulaC23H26ClF3N6O
Molecular Weight494.95 g/mol
Exact Mass494.18
IUPAC Name2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine
SMILESFC(F)(F)Oc1ccccc1CC1CCN(Nc2nc(Cl)nc3c2ncn3C2CCCC2)CC1
InChIInChI=1S/C23H26ClF3N6O/c24-22-29-20(19-21(30-22)33(14-28-19)17-6-2-3-7-17)31-32-11-9-15(10-12-32)13-16-5-1-4-8-18(16)34-23(25,26)27/h1,4-5,8,14-15,17H,2-3,6-7,9-13H2,(H,29,30,31)
InChIKeyKDVVHRBFMPUSCD-UHFFFAOYSA-N
XLogP5.78
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.95
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine with MolForge

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Related Compounds

2-chloro-9-cyclopentyl-N-[4-(3-piperidin-1-ylpropyl)piperidin-1-yl]purin-6-amine
CID 18001939
2-chloro-9-cyclopentyl-N-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]purin-6-amine
CID 18001854
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]purine-2,6-diamine
CID 18002070
2-chloro-9-cyclopentyl-N-(4-pentylpiperidin-1-yl)purin-6-amine;N-propylpropan-1-amine
CID 18001693
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride
CID 18002096
2-chloro-9-cyclopentyl-N-[4-[(2-methyl-5H-1,3-thiazol-2-yl)methyl]piperidin-1-yl]purin-6-amine
CID 91039080
2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine
CID 18001859
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methylphenyl)methyl]piperidin-1-yl]purine-2,6-diamine
CID 18001664
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine
CID 18001755
2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine;hexahydrochloride
CID 173291317
2-N-(1-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]purine-2,6-diamine
CID 18002277
2-chloro-N-[2-[[4-(2-chloroethoxy)phenyl]methoxy]phenyl]-9-cyclopentylpurin-6-amine
CID 11340966

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine?
The IUPAC name of 2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine (CID 18002167) is 2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine.
What is the SMILES notation for 2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine?
The canonical SMILES for 2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine is FC(F)(F)Oc1ccccc1CC1CCN(Nc2nc(Cl)nc3c2ncn3C2CCCC2)CC1.
What is the InChIKey of 2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine?
The InChIKey is KDVVHRBFMPUSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N6O/c24-22-29-20(19-21(30-22)33(14-28-19)17-6-2-3-7-17)31-32-11-9-15(10-12-32)13-16-5-1-4-8-18(16)34-23(25,26)27/h1,4-5,8,14-15,17H,2-3,6-7,9-13H2,(H,29,30,31).
What are the key properties of 2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine?
2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine has a molecular weight of 494.95 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine is sourced from PubChem (CID 18002167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).