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

C24H18F6N8O2 — CID 118120237

About (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyrimidin-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-pyrimidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one (PubChem CID 118120237) has the molecular formula C24H18F6N8O2 and a molecular weight of 564.45 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-pyrimidin-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-pyrimidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
• PubChem CID: 118120237
• Molecular Formula: C24H18F6N8O2
• Molecular Weight: 564.45 g/mol
• Exact Mass: 564.15
• 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-pyrimidin-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(-c1ccncn1)n2C
• InChI: InChI=1S/C24H18F6N8O2/c1-37-18(14-5-7-31-10-32-14)13(17-20(37)33-11-34-21(17)40-2)3-4-16(39)38-8-6-12-15(9-38)35-22(24(28,29)30)36-19(12)23(25,26)27/h3-5,7,10-11H,6,8-9H2,1-2H3/b4-3+
• InChIKey: NYYJMWRZPVSBKE-ONEGZZNKSA-N
• XLogP: 3.86
• TPSA: 111.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.45
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-pyrimidin-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-pyrimidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one (CID 118120237) is (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyrimidin-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-pyrimidin-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-pyrimidin-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(-c1ccncn1)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-pyrimidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?

The InChIKey is NYYJMWRZPVSBKE-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H18F6N8O2/c1-37-18(14-5-7-31-10-32-14)13(17-20(37)33-11-34-21(17)40-2)3-4-16(39)38-8-6-12-15(9-38)35-22(24(28,29)30)36-19(12)23(25,26)27/h3-5,7,10-11H,6,8-9H2,1-2H3/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-pyrimidin-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-pyrimidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one has a molecular weight of 564.45 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 9 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-pyrimidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 118120237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).