4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-one

C25H26F4N6O — CID 163257933

About 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-one

4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-one (PubChem CID 163257933) has the molecular formula C25H26F4N6O and a molecular weight of 502.52 g/mol. Its IUPAC name is 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-one
• PubChem CID: 163257933
• Molecular Formula: C25H26F4N6O
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.21
• IUPAC Name: 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-one
• SMILES: C#C[C@@H](Nc1nc(=O)n(C)c2cnc(N3CCN(C(C)C)CC3)cc12)c1cccc(C(F)(F)F)c1F
• InChI: InChI=1S/C25H26F4N6O/c1-5-19(16-7-6-8-18(22(16)26)25(27,28)29)31-23-17-13-21(30-14-20(17)33(4)24(36)32-23)35-11-9-34(10-12-35)15(2)3/h1,6-8,13-15,19H,9-12H2,2-4H3,(H,31,32,36)/t19-/m1/s1
• InChIKey: DNJFATSTXXPGBB-LJQANCHMSA-N
• XLogP: 3.80
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-one?

The IUPAC name of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-one (CID 163257933) is 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-one.

What is the SMILES notation for 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-one?

The canonical SMILES for 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-one is C#C[C@@H](Nc1nc(=O)n(C)c2cnc(N3CCN(C(C)C)CC3)cc12)c1cccc(C(F)(F)F)c1F.

What is the InChIKey of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-one?

The InChIKey is DNJFATSTXXPGBB-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26F4N6O/c1-5-19(16-7-6-8-18(22(16)26)25(27,28)29)31-23-17-13-21(30-14-20(17)33(4)24(36)32-23)35-11-9-34(10-12-35)15(2)3/h1,6-8,13-15,19H,9-12H2,2-4H3,(H,31,32,36)/t19-/m1/s1.

What are the key properties of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-one?

4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-one has a molecular weight of 502.52 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-one is sourced from PubChem (CID 163257933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).