(E)-1-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one

C31H24F4N6O2 — CID 118120207

IUPAC(E)-1-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(-c4ccc(F)cc4)nc3C(F)(F)F)C1)c(-c1ccccc1)n2C
InChIInChI=1S/C31H24F4N6O2/c1-40-26(18-6-4-3-5-7-18)22(25-29(40)36-17-37-30(25)43-2)12-13-24(42)41-15-14-21-23(16-41)38-28(39-27(21)31(33,34)35)19-8-10-20(32)11-9-19/h3-13,17H,14-16H2,1-2H3/b13-12+
InChIKeyYGSMCCHWNGIMFL-OUKQBFOZSA-N
MW588.57 g/mol
LogP5.86
Rot. Bonds5

About (E)-1-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one

(E)-1-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one (PubChem CID 118120207) has the molecular formula C31H24F4N6O2 and a molecular weight of 588.57 g/mol. Its IUPAC name is (E)-1-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
PubChem CID118120207
Molecular FormulaC31H24F4N6O2
Molecular Weight588.57 g/mol
Exact Mass588.19
IUPAC Name(E)-1-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(-c4ccc(F)cc4)nc3C(F)(F)F)C1)c(-c1ccccc1)n2C
InChIInChI=1S/C31H24F4N6O2/c1-40-26(18-6-4-3-5-7-18)22(25-29(40)36-17-37-30(25)43-2)12-13-24(42)41-15-14-21-23(16-41)38-28(39-27(21)31(33,34)35)19-8-10-20(32)11-9-19/h3-13,17H,14-16H2,1-2H3/b13-12+
InChIKeyYGSMCCHWNGIMFL-OUKQBFOZSA-N
XLogP5.86
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.57
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one (CID 118120207) is (E)-1-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one is COc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(-c4ccc(F)cc4)nc3C(F)(F)F)C1)c(-c1ccccc1)n2C.
What is the InChIKey of (E)-1-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
The InChIKey is YGSMCCHWNGIMFL-OUKQBFOZSA-N. The full InChI is InChI=1S/C31H24F4N6O2/c1-40-26(18-6-4-3-5-7-18)22(25-29(40)36-17-37-30(25)43-2)12-13-24(42)41-15-14-21-23(16-41)38-28(39-27(21)31(33,34)35)19-8-10-20(32)11-9-19/h3-13,17H,14-16H2,1-2H3/b13-12+.
What are the key properties of (E)-1-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
(E)-1-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one has a molecular weight of 588.57 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 118120207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).