8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-2-[3-(difluoromethoxy)phenoxy]-1-methylpurin-6-one

C25H25ClF2N6O3 — CID 72778495

IUPAC8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-2-[3-(difluoromethoxy)phenoxy]-1-methylpurin-6-one
SMILESCn1c(Oc2cccc(OC(F)F)c2)nc2nc(N3CCCC(N)C3)n(Cc3ccccc3Cl)c2c1=O
InChIInChI=1S/C25H25ClF2N6O3/c1-32-22(35)20-21(31-25(32)37-18-9-4-8-17(12-18)36-23(27)28)30-24(33-11-5-7-16(29)14-33)34(20)13-15-6-2-3-10-19(15)26/h2-4,6,8-10,12,16,23H,5,7,11,13-14,29H2,1H3
InChIKeyHSEWPAXQSYKZII-UHFFFAOYSA-N
MW530.96 g/mol
LogP4.15
Rot. Bonds7

About 8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-2-[3-(difluoromethoxy)phenoxy]-1-methylpurin-6-one

8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-2-[3-(difluoromethoxy)phenoxy]-1-methylpurin-6-one (PubChem CID 72778495) has the molecular formula C25H25ClF2N6O3 and a molecular weight of 530.96 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-2-[3-(difluoromethoxy)phenoxy]-1-methylpurin-6-one.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-2-[3-(difluoromethoxy)phenoxy]-1-methylpurin-6-one
PubChem CID72778495
Molecular FormulaC25H25ClF2N6O3
Molecular Weight530.96 g/mol
Exact Mass530.16
IUPAC Name8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-2-[3-(difluoromethoxy)phenoxy]-1-methylpurin-6-one
SMILESCn1c(Oc2cccc(OC(F)F)c2)nc2nc(N3CCCC(N)C3)n(Cc3ccccc3Cl)c2c1=O
InChIInChI=1S/C25H25ClF2N6O3/c1-32-22(35)20-21(31-25(32)37-18-9-4-8-17(12-18)36-23(27)28)30-24(33-11-5-7-16(29)14-33)34(20)13-15-6-2-3-10-19(15)26/h2-4,6,8-10,12,16,23H,5,7,11,13-14,29H2,1H3
InChIKeyHSEWPAXQSYKZII-UHFFFAOYSA-N
XLogP4.15
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.96
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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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-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-2-[3-(difluoromethoxy)phenoxy]-1-methylpurin-6-one?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-2-[3-(difluoromethoxy)phenoxy]-1-methylpurin-6-one (CID 72778495) is 8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-2-[3-(difluoromethoxy)phenoxy]-1-methylpurin-6-one.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-2-[3-(difluoromethoxy)phenoxy]-1-methylpurin-6-one?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-2-[3-(difluoromethoxy)phenoxy]-1-methylpurin-6-one is Cn1c(Oc2cccc(OC(F)F)c2)nc2nc(N3CCCC(N)C3)n(Cc3ccccc3Cl)c2c1=O.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-2-[3-(difluoromethoxy)phenoxy]-1-methylpurin-6-one?
The InChIKey is HSEWPAXQSYKZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N6O3/c1-32-22(35)20-21(31-25(32)37-18-9-4-8-17(12-18)36-23(27)28)30-24(33-11-5-7-16(29)14-33)34(20)13-15-6-2-3-10-19(15)26/h2-4,6,8-10,12,16,23H,5,7,11,13-14,29H2,1H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-2-[3-(difluoromethoxy)phenoxy]-1-methylpurin-6-one?
8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-2-[3-(difluoromethoxy)phenoxy]-1-methylpurin-6-one has a molecular weight of 530.96 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-2-[3-(difluoromethoxy)phenoxy]-1-methylpurin-6-one is sourced from PubChem (CID 72778495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).