1-[4-(5,7-dimethyl-7,8-dihydro-2,6-naphthyridin-4-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C30H32F4N6O — CID 143691256

About 1-[4-(5,7-dimethyl-7,8-dihydro-2,6-naphthyridin-4-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[4-(5,7-dimethyl-7,8-dihydro-2,6-naphthyridin-4-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 143691256) has the molecular formula C30H32F4N6O and a molecular weight of 568.62 g/mol. Its IUPAC name is 1-[4-(5,7-dimethyl-7,8-dihydro-2,6-naphthyridin-4-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(5,7-dimethyl-7,8-dihydro-2,6-naphthyridin-4-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 143691256
• Molecular Formula: C30H32F4N6O
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.26
• IUPAC Name: 1-[4-(5,7-dimethyl-7,8-dihydro-2,6-naphthyridin-4-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: CC1=NC(C)Cc2cncc(-c3ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c(F)c3)c21
• InChI: InChI=1S/C30H32F4N6O/c1-18-12-22-15-35-16-24(28(22)19(2)36-18)20-5-7-27(26(31)13-20)38-29(41)37-23-6-4-21(25(14-23)30(32,33)34)17-40-10-8-39(3)9-11-40/h4-7,13-16,18H,8-12,17H2,1-3H3,(H2,37,38,41)
• InChIKey: QMTQHNMYCNXILD-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 72.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,7-dimethyl-7,8-dihydro-2,6-naphthyridin-4-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-(5,7-dimethyl-7,8-dihydro-2,6-naphthyridin-4-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 143691256) is 1-[4-(5,7-dimethyl-7,8-dihydro-2,6-naphthyridin-4-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-(5,7-dimethyl-7,8-dihydro-2,6-naphthyridin-4-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-(5,7-dimethyl-7,8-dihydro-2,6-naphthyridin-4-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CC1=NC(C)Cc2cncc(-c3ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c(F)c3)c21.

What is the InChIKey of 1-[4-(5,7-dimethyl-7,8-dihydro-2,6-naphthyridin-4-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The InChIKey is QMTQHNMYCNXILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N6O/c1-18-12-22-15-35-16-24(28(22)19(2)36-18)20-5-7-27(26(31)13-20)38-29(41)37-23-6-4-21(25(14-23)30(32,33)34)17-40-10-8-39(3)9-11-40/h4-7,13-16,18H,8-12,17H2,1-3H3,(H2,37,38,41).

What are the key properties of 1-[4-(5,7-dimethyl-7,8-dihydro-2,6-naphthyridin-4-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

1-[4-(5,7-dimethyl-7,8-dihydro-2,6-naphthyridin-4-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 568.62 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5,7-dimethyl-7,8-dihydro-2,6-naphthyridin-4-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 143691256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).