8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-2-[3-(trifluoromethoxy)phenoxy]purin-6-one

C25H24ClF3N6O3 — CID 11341827

IUPAC8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-2-[3-(trifluoromethoxy)phenoxy]purin-6-one
SMILESCn1c(Oc2cccc(OC(F)(F)F)c2)nc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c2c1=O
InChIInChI=1S/C25H24ClF3N6O3/c1-33-22(36)20-21(32-24(33)37-17-8-4-9-18(12-17)38-25(27,28)29)31-23(34-11-5-7-16(30)14-34)35(20)13-15-6-2-3-10-19(15)26/h2-4,6,8-10,12,16H,5,7,11,13-14,30H2,1H3/t16-/m1/s1
InChIKeyUNKUMCHERJZTEA-MRXNPFEDSA-N
MW548.95 g/mol
LogP4.45
Rot. Bonds6

About 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-2-[3-(trifluoromethoxy)phenoxy]purin-6-one

8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-2-[3-(trifluoromethoxy)phenoxy]purin-6-one (PubChem CID 11341827) has the molecular formula C25H24ClF3N6O3 and a molecular weight of 548.95 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-2-[3-(trifluoromethoxy)phenoxy]purin-6-one.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-2-[3-(trifluoromethoxy)phenoxy]purin-6-one
PubChem CID11341827
Molecular FormulaC25H24ClF3N6O3
Molecular Weight548.95 g/mol
Exact Mass548.16
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-2-[3-(trifluoromethoxy)phenoxy]purin-6-one
SMILESCn1c(Oc2cccc(OC(F)(F)F)c2)nc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c2c1=O
InChIInChI=1S/C25H24ClF3N6O3/c1-33-22(36)20-21(32-24(33)37-17-8-4-9-18(12-17)38-25(27,28)29)31-23(34-11-5-7-16(30)14-34)35(20)13-15-6-2-3-10-19(15)26/h2-4,6,8-10,12,16H,5,7,11,13-14,30H2,1H3/t16-/m1/s1
InChIKeyUNKUMCHERJZTEA-MRXNPFEDSA-N
XLogP4.45
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.95
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-2-[3-(trifluoromethoxy)phenoxy]purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
7-[(2-Chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 1271697
1-[(2,4-Dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxy-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 15991132
1-[(4-Chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
Example 319 [WO2014143799]
CID 90403462
7-(2-chlorobenzyl)-8-[(4-methoxybenzyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3718073
1-(2-chlorobenzyl)-8-(3,4-dimethylphenoxy)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3778955
7-benzyl-2-(3-methoxyphenoxy)-1-methyl-1,7-dihydro-6H-purin-6-one
CID 1258426
7-(2-chloro-5-methoxybenzyl)-8-{[3-(dimethylamino)propyl]amino}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 2979849
1-[(2-Chlorophenyl)methyl]-8-(4-fluorophenoxy)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 3691584
1-[(2-Chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 3717520
8-[(2-aminoethyl)amino]-7-(2-chloro-5-methoxybenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 4031467

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-2-[3-(trifluoromethoxy)phenoxy]purin-6-one?
The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-2-[3-(trifluoromethoxy)phenoxy]purin-6-one (CID 11341827) is 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-2-[3-(trifluoromethoxy)phenoxy]purin-6-one.
What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-2-[3-(trifluoromethoxy)phenoxy]purin-6-one?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-2-[3-(trifluoromethoxy)phenoxy]purin-6-one is Cn1c(Oc2cccc(OC(F)(F)F)c2)nc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c2c1=O.
What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-2-[3-(trifluoromethoxy)phenoxy]purin-6-one?
The InChIKey is UNKUMCHERJZTEA-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24ClF3N6O3/c1-33-22(36)20-21(32-24(33)37-17-8-4-9-18(12-17)38-25(27,28)29)31-23(34-11-5-7-16(30)14-34)35(20)13-15-6-2-3-10-19(15)26/h2-4,6,8-10,12,16H,5,7,11,13-14,30H2,1H3/t16-/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-2-[3-(trifluoromethoxy)phenoxy]purin-6-one?
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-2-[3-(trifluoromethoxy)phenoxy]purin-6-one has a molecular weight of 548.95 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-2-[3-(trifluoromethoxy)phenoxy]purin-6-one is sourced from PubChem (CID 11341827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).