7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(1-cyclopropylethylamino)-3-[6-[2-(difluoromethyl)morpholin-4-yl]-3-pyridinyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(2-methylmorpholin-4-yl)phenyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[5-(2-methylmorpholin-4-yl)pyrazin-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C89H96Br2ClF11N18O9 — CID 165085356

About 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(1-cyclopropylethylamino)-3-[6-[2-(difluoromethyl)morpholin-4-yl]-3-pyridinyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(2-methylmorpholin-4-yl)phenyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[5-(2-methylmorpholin-4-yl)pyrazin-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(1-cyclopropylethylamino)-3-[6-[2-(difluoromethyl)morpholin-4-yl]-3-pyridinyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(2-methylmorpholin-4-yl)phenyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[5-(2-methylmorpholin-4-yl)pyrazin-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 165085356) has the molecular formula C89H96Br2ClF11N18O9 and a molecular weight of 1966.10 g/mol. Its IUPAC name is 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(1-cyclopropylethylamino)-3-[6-[2-(difluoromethyl)morpholin-4-yl]-3-pyridinyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(2-methylmorpholin-4-yl)phenyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[5-(2-methylmorpholin-4-yl)pyrazin-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(1-cyclopropylethylamino)-3-[6-[2-(difluoromethyl)morpholin-4-yl]-3-pyridinyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(2-methylmorpholin-4-yl)phenyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[5-(2-methylmorpholin-4-yl)pyrazin-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 165085356
• Molecular Formula: C89H96Br2ClF11N18O9
• Molecular Weight: 1966.10 g/mol
• Exact Mass: 1962.55
• IUPAC Name: 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(1-cyclopropylethylamino)-3-[6-[2-(difluoromethyl)morpholin-4-yl]-3-pyridinyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(2-methylmorpholin-4-yl)phenyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[5-(2-methylmorpholin-4-yl)pyrazin-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: CC(C)Nc1nc2c(c(=O)n1-c1ccc(N3CCOC(C)C3)cc1)CC(C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2.CC(C)Nc1nc2c(c(=O)n1-c1cnc(N3CCOC(C)C3)cn1)CC(C)N(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C2.CC(Nc1nc2c(c(=O)n1-c1ccc(N3CCOC(C(F)F)C3)nc1)CC(C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2)C1CC1
• InChI: InChI=1S/C31H32BrF5N6O3.C30H33BrF3N5O3.C28H31ClF3N7O3/c1-16-11-21-24(14-42(16)28(44)19-5-7-23(32)22(12-19)31(35,36)37)40-30(39-17(2)18-3-4-18)43(29(21)45)20-6-8-26(38-13-20)41-9-10-46-25(15-41)27(33)34;1-17(2)35-29-36-26-16-38(27(40)20-5-10-25(31)24(14-20)30(32,33)34)18(3)13-23(26)28(41)39(29)22-8-6-21(7-9-22)37-11-12-42-19(4)15-37;1-15(2)35-27-36-22-14-38(25(40)18-5-6-21(29)20(10-18)28(30,31)32)16(3)9-19(22)26(41)39(27)24-12-33-23(11-34-24)37-7-8-42-17(4)13-37/h5-8,12-13,16-18,25,27H,3-4,9-11,14-15H2,1-2H3,(H,39,40);5-10,14,17-19H,11-13,15-16H2,1-4H3,(H,35,36);5-6,10-12,15-17H,7-9,13-14H2,1-4H3,(H,35,36)
• InChIKey: VUUXQEZFKGTNQR-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 277.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1966.10
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(1-cyclopropylethylamino)-3-[6-[2-(difluoromethyl)morpholin-4-yl]-3-pyridinyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(2-methylmorpholin-4-yl)phenyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[5-(2-methylmorpholin-4-yl)pyrazin-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(1-cyclopropylethylamino)-3-[6-[2-(difluoromethyl)morpholin-4-yl]-3-pyridinyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(2-methylmorpholin-4-yl)phenyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[5-(2-methylmorpholin-4-yl)pyrazin-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 165085356) is 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(1-cyclopropylethylamino)-3-[6-[2-(difluoromethyl)morpholin-4-yl]-3-pyridinyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(2-methylmorpholin-4-yl)phenyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[5-(2-methylmorpholin-4-yl)pyrazin-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(1-cyclopropylethylamino)-3-[6-[2-(difluoromethyl)morpholin-4-yl]-3-pyridinyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(2-methylmorpholin-4-yl)phenyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[5-(2-methylmorpholin-4-yl)pyrazin-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(1-cyclopropylethylamino)-3-[6-[2-(difluoromethyl)morpholin-4-yl]-3-pyridinyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(2-methylmorpholin-4-yl)phenyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[5-(2-methylmorpholin-4-yl)pyrazin-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CC(C)Nc1nc2c(c(=O)n1-c1ccc(N3CCOC(C)C3)cc1)CC(C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2.CC(C)Nc1nc2c(c(=O)n1-c1cnc(N3CCOC(C)C3)cn1)CC(C)N(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C2.CC(Nc1nc2c(c(=O)n1-c1ccc(N3CCOC(C(F)F)C3)nc1)CC(C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2)C1CC1.

What is the InChIKey of 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(1-cyclopropylethylamino)-3-[6-[2-(difluoromethyl)morpholin-4-yl]-3-pyridinyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(2-methylmorpholin-4-yl)phenyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[5-(2-methylmorpholin-4-yl)pyrazin-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is VUUXQEZFKGTNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrF5N6O3.C30H33BrF3N5O3.C28H31ClF3N7O3/c1-16-11-21-24(14-42(16)28(44)19-5-7-23(32)22(12-19)31(35,36)37)40-30(39-17(2)18-3-4-18)43(29(21)45)20-6-8-26(38-13-20)41-9-10-46-25(15-41)27(33)34;1-17(2)35-29-36-26-16-38(27(40)20-5-10-25(31)24(14-20)30(32,33)34)18(3)13-23(26)28(41)39(29)22-8-6-21(7-9-22)37-11-12-42-19(4)15-37;1-15(2)35-27-36-22-14-38(25(40)18-5-6-21(29)20(10-18)28(30,31)32)16(3)9-19(22)26(41)39(27)24-12-33-23(11-34-24)37-7-8-42-17(4)13-37/h5-8,12-13,16-18,25,27H,3-4,9-11,14-15H2,1-2H3,(H,39,40);5-10,14,17-19H,11-13,15-16H2,1-4H3,(H,35,36);5-6,10-12,15-17H,7-9,13-14H2,1-4H3,(H,35,36).

What are the key properties of 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(1-cyclopropylethylamino)-3-[6-[2-(difluoromethyl)morpholin-4-yl]-3-pyridinyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(2-methylmorpholin-4-yl)phenyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[5-(2-methylmorpholin-4-yl)pyrazin-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(1-cyclopropylethylamino)-3-[6-[2-(difluoromethyl)morpholin-4-yl]-3-pyridinyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(2-methylmorpholin-4-yl)phenyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[5-(2-methylmorpholin-4-yl)pyrazin-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 1966.10 g/mol, XLogP of 15.65, 17 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(1-cyclopropylethylamino)-3-[6-[2-(difluoromethyl)morpholin-4-yl]-3-pyridinyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(2-methylmorpholin-4-yl)phenyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[5-(2-methylmorpholin-4-yl)pyrazin-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 165085356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).