3-methyl-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one

C32H34F3N9O — CID 71572931

About 3-methyl-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one

3-methyl-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (PubChem CID 71572931) has the molecular formula C32H34F3N9O and a molecular weight of 617.68 g/mol. Its IUPAC name is 3-methyl-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.

Molecular Properties

• Compound Name: 3-methyl-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
• PubChem CID: 71572931
• Molecular Formula: C32H34F3N9O
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.28
• IUPAC Name: 3-methyl-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
• SMILES: CN1CCN(c2ccc(-c3ccc4ncc5c(c4n3)N(c3ccc(N4CCNCC4)c(C(F)(F)F)c3)C(=O)N(C)C5)cn2)CC1
• InChI: InChI=1S/C32H34F3N9O/c1-40-13-15-43(16-14-40)28-8-3-21(18-38-28)25-5-6-26-29(39-25)30-22(19-37-26)20-41(2)31(45)44(30)23-4-7-27(24(17-23)32(33,34)35)42-11-9-36-10-12-42/h3-8,17-19,36H,9-16,20H2,1-2H3
• InChIKey: FOZCCFDBJHCRDD-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 83.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?

The IUPAC name of 3-methyl-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (CID 71572931) is 3-methyl-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.

What is the SMILES notation for 3-methyl-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?

The canonical SMILES for 3-methyl-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is CN1CCN(c2ccc(-c3ccc4ncc5c(c4n3)N(c3ccc(N4CCNCC4)c(C(F)(F)F)c3)C(=O)N(C)C5)cn2)CC1.

What is the InChIKey of 3-methyl-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?

The InChIKey is FOZCCFDBJHCRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N9O/c1-40-13-15-43(16-14-40)28-8-3-21(18-38-28)25-5-6-26-29(39-25)30-22(19-37-26)20-41(2)31(45)44(30)23-4-7-27(24(17-23)32(33,34)35)42-11-9-36-10-12-42/h3-8,17-19,36H,9-16,20H2,1-2H3.

What are the key properties of 3-methyl-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?

3-methyl-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one has a molecular weight of 617.68 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is sourced from PubChem (CID 71572931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).