(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-(1-methylimidazo[4,5-b]pyridin-5-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C24H20BrF3N6O3S — CID 170347096

About (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-(1-methylimidazo[4,5-b]pyridin-5-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-(1-methylimidazo[4,5-b]pyridin-5-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 170347096) has the molecular formula C24H20BrF3N6O3S and a molecular weight of 609.43 g/mol. Its IUPAC name is (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-(1-methylimidazo[4,5-b]pyridin-5-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-(1-methylimidazo[4,5-b]pyridin-5-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 170347096
• Molecular Formula: C24H20BrF3N6O3S
• Molecular Weight: 609.43 g/mol
• Exact Mass: 608.05
• IUPAC Name: (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-(1-methylimidazo[4,5-b]pyridin-5-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: C[C@@H]1Cc2c(nc(S(C)=O)n(-c3ccc4c(ncn4C)n3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H20BrF3N6O3S/c1-12-8-14-17(10-33(12)21(35)13-4-5-16(25)15(9-13)24(26,27)28)30-23(38(3)37)34(22(14)36)19-7-6-18-20(31-19)29-11-32(18)2/h4-7,9,11-12H,8,10H2,1-3H3/t12-,38?/m1/s1
• InChIKey: BDZUTMKBCJRZCL-YBEIQIOQSA-N
• XLogP: 3.62
• TPSA: 102.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.43
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-(1-methylimidazo[4,5-b]pyridin-5-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-(1-methylimidazo[4,5-b]pyridin-5-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 170347096) is (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-(1-methylimidazo[4,5-b]pyridin-5-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-(1-methylimidazo[4,5-b]pyridin-5-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-(1-methylimidazo[4,5-b]pyridin-5-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is C[C@@H]1Cc2c(nc(S(C)=O)n(-c3ccc4c(ncn4C)n3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.

What is the InChIKey of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-(1-methylimidazo[4,5-b]pyridin-5-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is BDZUTMKBCJRZCL-YBEIQIOQSA-N. The full InChI is InChI=1S/C24H20BrF3N6O3S/c1-12-8-14-17(10-33(12)21(35)13-4-5-16(25)15(9-13)24(26,27)28)30-23(38(3)37)34(22(14)36)19-7-6-18-20(31-19)29-11-32(18)2/h4-7,9,11-12H,8,10H2,1-3H3/t12-,38?/m1/s1.

What are the key properties of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-(1-methylimidazo[4,5-b]pyridin-5-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-(1-methylimidazo[4,5-b]pyridin-5-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 609.43 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-(1-methylimidazo[4,5-b]pyridin-5-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 170347096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).