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

C28H26F3N7O2 — CID 71572809

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

9-[6-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (PubChem CID 71572809) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 9-[6-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.

Molecular Properties

• Compound Name: 9-[6-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
• PubChem CID: 71572809
• Molecular Formula: C28H26F3N7O2
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.21
• IUPAC Name: 9-[6-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
• SMILES: CN1Cc2cnc3ccc(-c4ccc(CO)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C28H26F3N7O2/c1-36-15-18-14-34-23-6-5-22(17-2-3-19(16-39)33-13-17)35-25(23)26(18)38(27(36)40)20-4-7-24(21(12-20)28(29,30)31)37-10-8-32-9-11-37/h2-7,12-14,32,39H,8-11,15-16H2,1H3
• InChIKey: RNJHOVGGNQAPKY-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
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 9-[6-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?

The IUPAC name of 9-[6-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (CID 71572809) is 9-[6-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.

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

The canonical SMILES for 9-[6-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is CN1Cc2cnc3ccc(-c4ccc(CO)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O.

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

The InChIKey is RNJHOVGGNQAPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-36-15-18-14-34-23-6-5-22(17-2-3-19(16-39)33-13-17)35-25(23)26(18)38(27(36)40)20-4-7-24(21(12-20)28(29,30)31)37-10-8-32-9-11-37/h2-7,12-14,32,39H,8-11,15-16H2,1H3.

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

9-[6-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one has a molecular weight of 549.56 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is sourced from PubChem (CID 71572809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).