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

C25H21F4N6O2P — CID 118120266

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

(E)-1-[2-(2-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phosphanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one (PubChem CID 118120266) has the molecular formula C25H21F4N6O2P and a molecular weight of 544.45 g/mol. Its IUPAC name is (E)-1-[2-(2-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phosphanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2-(2-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phosphanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
• PubChem CID: 118120266
• Molecular Formula: C25H21F4N6O2P
• Molecular Weight: 544.45 g/mol
• Exact Mass: 544.14
• IUPAC Name: (E)-1-[2-(2-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phosphanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
• SMILES: COc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(-c4ccccc4F)nc3C(F)(F)F)C1)c(P)n2C
• InChI: InChI=1S/C25H21F4N6O2P/c1-34-22-19(23(37-2)31-12-30-22)15(24(34)38)7-8-18(36)35-10-9-14-17(11-35)32-21(33-20(14)25(27,28)29)13-5-3-4-6-16(13)26/h3-8,12H,9-11,38H2,1-2H3/b8-7+
• InChIKey: AMXNHYODNFKOAR-BQYQJAHWSA-N
• XLogP: 3.69
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(2-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phosphanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[2-(2-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phosphanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one (CID 118120266) is (E)-1-[2-(2-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phosphanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[2-(2-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phosphanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[2-(2-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phosphanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one is COc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(-c4ccccc4F)nc3C(F)(F)F)C1)c(P)n2C.

What is the InChIKey of (E)-1-[2-(2-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phosphanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?

The InChIKey is AMXNHYODNFKOAR-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H21F4N6O2P/c1-34-22-19(23(37-2)31-12-30-22)15(24(34)38)7-8-18(36)35-10-9-14-17(11-35)32-21(33-20(14)25(27,28)29)13-5-3-4-6-16(13)26/h3-8,12H,9-11,38H2,1-2H3/b8-7+.

What are the key properties of (E)-1-[2-(2-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phosphanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?

(E)-1-[2-(2-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phosphanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one has a molecular weight of 544.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-(2-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phosphanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 118120266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).