(E)-1-[2-cyclopentyl-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

C24H26F3N6O2P — CID 118120192

About (E)-1-[2-cyclopentyl-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-cyclopentyl-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 118120192) has the molecular formula C24H26F3N6O2P and a molecular weight of 518.48 g/mol. Its IUPAC name is (E)-1-[2-cyclopentyl-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-cyclopentyl-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: 118120192
• Molecular Formula: C24H26F3N6O2P
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.18
• IUPAC Name: (E)-1-[2-cyclopentyl-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(C4CCCC4)nc3C(F)(F)F)C1)c(P)n2C
• InChI: InChI=1S/C24H26F3N6O2P/c1-32-21-18(22(35-2)29-12-28-21)15(23(32)36)7-8-17(34)33-10-9-14-16(11-33)30-20(13-5-3-4-6-13)31-19(14)24(25,26)27/h7-8,12-13H,3-6,9-11,36H2,1-2H3/b8-7+
• InChIKey: DZUMCHBFCBREPM-BQYQJAHWSA-N
• XLogP: 3.54
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	3.54
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-cyclopentyl-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-cyclopentyl-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 118120192) is (E)-1-[2-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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(C4CCCC4)nc3C(F)(F)F)C1)c(P)n2C.

What is the InChIKey of (E)-1-[2-cyclopentyl-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 DZUMCHBFCBREPM-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H26F3N6O2P/c1-32-21-18(22(35-2)29-12-28-21)15(23(32)36)7-8-17(34)33-10-9-14-16(11-33)30-20(13-5-3-4-6-13)31-19(14)24(25,26)27/h7-8,12-13H,3-6,9-11,36H2,1-2H3/b8-7+.

What are the key properties of (E)-1-[2-cyclopentyl-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-cyclopentyl-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 518.48 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-cyclopentyl-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 118120192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).