(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C37H35BrF3N7O3 — CID 166535222

IUPAC(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESC=CC(C)Nc1nc2c(c(=O)n1-c1ccc(-c3c(C)nnn3Cc3ccc(OC)cc3)cc1)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2
InChIInChI=1S/C37H35BrF3N7O3/c1-6-21(2)42-36-43-32-20-46(34(49)26-11-16-31(38)30(18-26)37(39,40)41)22(3)17-29(32)35(50)48(36)27-12-9-25(10-13-27)33-23(4)44-45-47(33)19-24-7-14-28(51-5)15-8-24/h6-16,18,21-22H,1,17,19-20H2,2-5H3,(H,42,43)/t21?,22-/m1/s1
InChIKeyFXFKGFAALZSRNR-FOIFJWKZSA-N
MW762.63 g/mol
LogP7.21
Rot. Bonds9

About (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 166535222) has the molecular formula C37H35BrF3N7O3 and a molecular weight of 762.63 g/mol. Its IUPAC name is (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID166535222
Molecular FormulaC37H35BrF3N7O3
Molecular Weight762.63 g/mol
Exact Mass761.19
IUPAC Name(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESC=CC(C)Nc1nc2c(c(=O)n1-c1ccc(-c3c(C)nnn3Cc3ccc(OC)cc3)cc1)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2
InChIInChI=1S/C37H35BrF3N7O3/c1-6-21(2)42-36-43-32-20-46(34(49)26-11-16-31(38)30(18-26)37(39,40)41)22(3)17-29(32)35(50)48(36)27-12-9-25(10-13-27)33-23(4)44-45-47(33)19-24-7-14-28(51-5)15-8-24/h6-16,18,21-22H,1,17,19-20H2,2-5H3,(H,42,43)/t21?,22-/m1/s1
InChIKeyFXFKGFAALZSRNR-FOIFJWKZSA-N
XLogP7.21
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.63
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 166535222) is (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is C=CC(C)Nc1nc2c(c(=O)n1-c1ccc(-c3c(C)nnn3Cc3ccc(OC)cc3)cc1)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2.
What is the InChIKey of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is FXFKGFAALZSRNR-FOIFJWKZSA-N. The full InChI is InChI=1S/C37H35BrF3N7O3/c1-6-21(2)42-36-43-32-20-46(34(49)26-11-16-31(38)30(18-26)37(39,40)41)22(3)17-29(32)35(50)48(36)27-12-9-25(10-13-27)33-23(4)44-45-47(33)19-24-7-14-28(51-5)15-8-24/h6-16,18,21-22H,1,17,19-20H2,2-5H3,(H,42,43)/t21?,22-/m1/s1.
What are the key properties of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 762.63 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166535222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).