[4-[ethyl(methyl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone

C28H31F3N6O — CID 46050709

About [4-[ethyl(methyl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[ethyl(methyl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 46050709) has the molecular formula C28H31F3N6O and a molecular weight of 524.59 g/mol. Its IUPAC name is [4-[ethyl(methyl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[ethyl(methyl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 46050709
• Molecular Formula: C28H31F3N6O
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.25
• IUPAC Name: [4-[ethyl(methyl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
• SMILES: CCN(C)c1nc(N2CCN(c3ccccc3)CC2)nc2c1CN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
• InChI: InChI=1S/C28H31F3N6O/c1-3-34(2)25-23-19-37(26(38)20-9-11-21(12-10-20)28(29,30)31)14-13-24(23)32-27(33-25)36-17-15-35(16-18-36)22-7-5-4-6-8-22/h4-12H,3,13-19H2,1-2H3
• InChIKey: SEDJOZXZNVTWIP-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 55.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[ethyl(methyl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [4-[ethyl(methyl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 46050709) is [4-[ethyl(methyl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [4-[ethyl(methyl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [4-[ethyl(methyl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone is CCN(C)c1nc(N2CCN(c3ccccc3)CC2)nc2c1CN(C(=O)c1ccc(C(F)(F)F)cc1)CC2.

What is the InChIKey of [4-[ethyl(methyl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?

The InChIKey is SEDJOZXZNVTWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O/c1-3-34(2)25-23-19-37(26(38)20-9-11-21(12-10-20)28(29,30)31)14-13-24(23)32-27(33-25)36-17-15-35(16-18-36)22-7-5-4-6-8-22/h4-12H,3,13-19H2,1-2H3.

What are the key properties of [4-[ethyl(methyl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?

[4-[ethyl(methyl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 524.59 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[ethyl(methyl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46050709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).