4-[(6R)-7-[3-bromo-4-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C27H27BrF3N5O3 — CID 166985970

About 4-[(6R)-7-[3-bromo-4-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

4-[(6R)-7-[3-bromo-4-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 166985970) has the molecular formula C27H27BrF3N5O3 and a molecular weight of 606.44 g/mol. Its IUPAC name is 4-[(6R)-7-[3-bromo-4-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(6R)-7-[3-bromo-4-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• PubChem CID: 166985970
• Molecular Formula: C27H27BrF3N5O3
• Molecular Weight: 606.44 g/mol
• Exact Mass: 605.12
• IUPAC Name: 4-[(6R)-7-[3-bromo-4-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(C(F)(F)F)c(Br)c2)C3)cc1
• InChI: InChI=1S/C27H27BrF3N5O3/c1-14(2)33-26-34-22-13-35(24(38)17-7-10-20(21(28)12-17)27(29,30)31)15(3)11-19(22)25(39)36(26)18-8-5-16(6-9-18)23(37)32-4/h5-10,12,14-15H,11,13H2,1-4H3,(H,32,37)(H,33,34)/t15-/m1/s1
• InChIKey: OPUGWBTUNZOFBE-OAHLLOKOSA-N
• XLogP: 4.78
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.44
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-7-[3-bromo-4-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The IUPAC name of 4-[(6R)-7-[3-bromo-4-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 166985970) is 4-[(6R)-7-[3-bromo-4-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[(6R)-7-[3-bromo-4-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The canonical SMILES for 4-[(6R)-7-[3-bromo-4-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(C(F)(F)F)c(Br)c2)C3)cc1.

What is the InChIKey of 4-[(6R)-7-[3-bromo-4-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The InChIKey is OPUGWBTUNZOFBE-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H27BrF3N5O3/c1-14(2)33-26-34-22-13-35(24(38)17-7-10-20(21(28)12-17)27(29,30)31)15(3)11-19(22)25(39)36(26)18-8-5-16(6-9-18)23(37)32-4/h5-10,12,14-15H,11,13H2,1-4H3,(H,32,37)(H,33,34)/t15-/m1/s1.

What are the key properties of 4-[(6R)-7-[3-bromo-4-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

4-[(6R)-7-[3-bromo-4-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 606.44 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-7-[3-bromo-4-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 166985970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).