(E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one

C26H27ClF4N6O2 — CID 172576965

About (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one

(E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one (PubChem CID 172576965) has the molecular formula C26H27ClF4N6O2 and a molecular weight of 566.99 g/mol. Its IUPAC name is (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one
• PubChem CID: 172576965
• Molecular Formula: C26H27ClF4N6O2
• Molecular Weight: 566.99 g/mol
• Exact Mass: 566.18
• IUPAC Name: (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one
• SMILES: COc1nc(N2CCN(C(=O)/C=C/C(C)N(C)C)CC2)c2cnc(-c3cccc(Cl)c3C(F)(F)F)c(F)c2n1
• InChI: InChI=1S/C26H27ClF4N6O2/c1-15(35(2)3)8-9-19(38)36-10-12-37(13-11-36)24-17-14-32-22(21(28)23(17)33-25(34-24)39-4)16-6-5-7-18(27)20(16)26(29,30)31/h5-9,14-15H,10-13H2,1-4H3/b9-8+
• InChIKey: FMJHXBNPVJCZTI-CMDGGOBGSA-N
• XLogP: 4.67
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.99
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one?

The IUPAC name of (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one (CID 172576965) is (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one?

The canonical SMILES for (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one is COc1nc(N2CCN(C(=O)/C=C/C(C)N(C)C)CC2)c2cnc(-c3cccc(Cl)c3C(F)(F)F)c(F)c2n1.

What is the InChIKey of (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one?

The InChIKey is FMJHXBNPVJCZTI-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H27ClF4N6O2/c1-15(35(2)3)8-9-19(38)36-10-12-37(13-11-36)24-17-14-32-22(21(28)23(17)33-25(34-24)39-4)16-6-5-7-18(27)20(16)26(29,30)31/h5-9,14-15H,10-13H2,1-4H3/b9-8+.

What are the key properties of (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one?

(E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one has a molecular weight of 566.99 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one is sourced from PubChem (CID 172576965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).