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

C26H25F3N8O — CID 71573047

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

3-methyl-9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (PubChem CID 71573047) has the molecular formula C26H25F3N8O and a molecular weight of 522.54 g/mol. Its IUPAC name is 3-methyl-9-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
• PubChem CID: 71573047
• Molecular Formula: C26H25F3N8O
• Molecular Weight: 522.54 g/mol
• Exact Mass: 522.21
• IUPAC Name: 3-methyl-9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
• SMILES: CN1Cc2cnc3ccc(-c4cnn(C)c4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C26H25F3N8O/c1-34-14-17-12-31-21-5-4-20(16-13-32-35(2)15-16)33-23(21)24(17)37(25(34)38)18-3-6-22(19(11-18)26(27,28)29)36-9-7-30-8-10-36/h3-6,11-13,15,30H,7-10,14H2,1-2H3
• InChIKey: RSLNDYBBNRBGIO-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 82.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (CID 71573047) is 3-methyl-9-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is CN1Cc2cnc3ccc(-c4cnn(C)c4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O.

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

The InChIKey is RSLNDYBBNRBGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O/c1-34-14-17-12-31-21-5-4-20(16-13-32-35(2)15-16)33-23(21)24(17)37(25(34)38)18-3-6-22(19(11-18)26(27,28)29)36-9-7-30-8-10-36/h3-6,11-13,15,30H,7-10,14H2,1-2H3.

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

3-methyl-9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one has a molecular weight of 522.54 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is sourced from PubChem (CID 71573047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).