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

C27H25F3N8O — CID 71572352

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

9-(6-amino-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (PubChem CID 71572352) has the molecular formula C27H25F3N8O and a molecular weight of 534.55 g/mol. Its IUPAC name is 9-(6-amino-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-amino-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
• PubChem CID: 71572352
• Molecular Formula: C27H25F3N8O
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.21
• IUPAC Name: 9-(6-amino-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(N)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C27H25F3N8O/c1-36-15-17-14-33-21-5-4-20(16-2-7-23(31)34-13-16)35-24(21)25(17)38(26(36)39)18-3-6-22(19(12-18)27(28,29)30)37-10-8-32-9-11-37/h2-7,12-14,32H,8-11,15H2,1H3,(H2,31,34)
• InChIKey: FIXAQUIFGZBALA-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 103.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	4.41
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-amino-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-amino-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (CID 71572352) is 9-(6-amino-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-amino-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-amino-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(N)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O.

What is the InChIKey of 9-(6-amino-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 FIXAQUIFGZBALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O/c1-36-15-17-14-33-21-5-4-20(16-2-7-23(31)34-13-16)35-24(21)25(17)38(26(36)39)18-3-6-22(19(12-18)27(28,29)30)37-10-8-32-9-11-37/h2-7,12-14,32H,8-11,15H2,1H3,(H2,31,34).

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

9-(6-amino-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 534.55 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(6-amino-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 71572352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).