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

C30H26F3N9O — CID 71572808

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

3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (PubChem CID 71572808) has the molecular formula C30H26F3N9O and a molecular weight of 585.59 g/mol. Its IUPAC name is 3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.

Molecular Properties

• Compound Name: 3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
• PubChem CID: 71572808
• Molecular Formula: C30H26F3N9O
• Molecular Weight: 585.59 g/mol
• Exact Mass: 585.22
• IUPAC Name: 3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
• SMILES: CN1Cc2cnc3ccc(-c4ccc(-n5cccn5)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C30H26F3N9O/c1-39-18-20-17-35-24-6-5-23(19-3-8-26(36-16-19)41-12-2-9-37-41)38-27(24)28(20)42(29(39)43)21-4-7-25(22(15-21)30(31,32)33)40-13-10-34-11-14-40/h2-9,12,15-17,34H,10-11,13-14,18H2,1H3
• InChIKey: MIYJTIXVHYXTKF-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 95.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.59
LogP ≤ 5	5.01
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-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?

The IUPAC name of 3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (CID 71572808) is 3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.

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

The canonical SMILES for 3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is CN1Cc2cnc3ccc(-c4ccc(-n5cccn5)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O.

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

The InChIKey is MIYJTIXVHYXTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N9O/c1-39-18-20-17-35-24-6-5-23(19-3-8-26(36-16-19)41-12-2-9-37-41)38-27(24)28(20)42(29(39)43)21-4-7-25(22(15-21)30(31,32)33)40-13-10-34-11-14-40/h2-9,12,15-17,34H,10-11,13-14,18H2,1H3.

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

3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one has a molecular weight of 585.59 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is sourced from PubChem (CID 71572808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).