(E)-1-[2-(cyclopropylmethyl)-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

C23H24F3N6O2P — CID 118120193

About (E)-1-[2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 118120193) has the molecular formula C23H24F3N6O2P and a molecular weight of 504.45 g/mol. Its IUPAC name is (E)-1-[2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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: 118120193
• Molecular Formula: C23H24F3N6O2P
• Molecular Weight: 504.45 g/mol
• Exact Mass: 504.17
• IUPAC Name: (E)-1-[2-(cyclopropylmethyl)-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(CC4CC4)nc3C(F)(F)F)C1)c(P)n2C
• InChI: InChI=1S/C23H24F3N6O2P/c1-31-20-18(21(34-2)28-11-27-20)14(22(31)35)5-6-17(33)32-8-7-13-15(10-32)29-16(9-12-3-4-12)30-19(13)23(24,25)26/h5-6,11-12H,3-4,7-10,35H2,1-2H3/b6-5+
• InChIKey: MWJAADYOLNKVSV-AATRIKPKSA-N
• XLogP: 2.84
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	2.84
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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 118120193) is (E)-1-[2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC4CC4)nc3C(F)(F)F)C1)c(P)n2C.

What is the InChIKey of (E)-1-[2-(cyclopropylmethyl)-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 MWJAADYOLNKVSV-AATRIKPKSA-N. The full InChI is InChI=1S/C23H24F3N6O2P/c1-31-20-18(21(34-2)28-11-27-20)14(22(31)35)5-6-17(33)32-8-7-13-15(10-32)29-16(9-12-3-4-12)30-19(13)23(24,25)26/h5-6,11-12H,3-4,7-10,35H2,1-2H3/b6-5+.

What are the key properties of (E)-1-[2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 504.45 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-(cyclopropylmethyl)-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 118120193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).