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

C25H19F6N7O2 — CID 118120195

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

(E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one (PubChem CID 118120195) has the molecular formula C25H19F6N7O2 and a molecular weight of 563.46 g/mol. Its IUPAC name is (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
• PubChem CID: 118120195
• Molecular Formula: C25H19F6N7O2
• Molecular Weight: 563.46 g/mol
• Exact Mass: 563.15
• IUPAC Name: (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
• SMILES: COc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C1)c(-c1ccncc1)n2C
• InChI: InChI=1S/C25H19F6N7O2/c1-37-19(13-5-8-32-9-6-13)15(18-21(37)33-12-34-22(18)40-2)3-4-17(39)38-10-7-14-16(11-38)35-23(25(29,30)31)36-20(14)24(26,27)28/h3-6,8-9,12H,7,10-11H2,1-2H3/b4-3+
• InChIKey: WONVZSMWJBLZTJ-ONEGZZNKSA-N
• XLogP: 4.46
• TPSA: 98.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.46
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one (CID 118120195) is (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one is COc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C1)c(-c1ccncc1)n2C.

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

The InChIKey is WONVZSMWJBLZTJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H19F6N7O2/c1-37-19(13-5-8-32-9-6-13)15(18-21(37)33-12-34-22(18)40-2)3-4-17(39)38-10-7-14-16(11-38)35-23(25(29,30)31)36-20(14)24(26,27)28/h3-6,8-9,12H,7,10-11H2,1-2H3/b4-3+.

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

(E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one has a molecular weight of 563.46 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 118120195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).