(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane

C25H32F3N7O — CID 159518583

About (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane (PubChem CID 159518583) has the molecular formula C25H32F3N7O and a molecular weight of 503.57 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane.

Molecular Properties

• Compound Name: (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane
• PubChem CID: 159518583
• Molecular Formula: C25H32F3N7O
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.26
• IUPAC Name: (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane
• SMILES: C.Cc1nc(CC2CC(Cn3ncc4cc(C(F)(F)F)ncc43)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
• InChI: InChI=1S/C24H28F3N7O.CH4/c1-12(2)21-23(35)32-20-13(3)30-19(31-22(20)33(21)4)7-14-5-15(6-14)11-34-17-10-28-18(24(25,26)27)8-16(17)9-29-34;/h8-10,12,14-15,21H,5-7,11H2,1-4H3,(H,32,35);1H4/t14?,15?,21-;/m0./s1
• InChIKey: MBNBMROYXCSHLV-FBFKEQBMSA-N
• XLogP: 4.87
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane?

The IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane (CID 159518583) is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane.

What is the SMILES notation for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane?

The canonical SMILES for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane is C.Cc1nc(CC2CC(Cn3ncc4cc(C(F)(F)F)ncc43)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.

What is the InChIKey of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane?

The InChIKey is MBNBMROYXCSHLV-FBFKEQBMSA-N. The full InChI is InChI=1S/C24H28F3N7O.CH4/c1-12(2)21-23(35)32-20-13(3)30-19(31-22(20)33(21)4)7-14-5-15(6-14)11-34-17-10-28-18(24(25,26)27)8-16(17)9-29-34;/h8-10,12,14-15,21H,5-7,11H2,1-4H3,(H,32,35);1H4/t14?,15?,21-;/m0./s1.

What are the key properties of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane?

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane has a molecular weight of 503.57 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane is sourced from PubChem (CID 159518583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).