1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea

C30H33BrFN7O2 — CID 71584754

IUPAC1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3cccc(CN4CCN(C)CC4)c3)c(F)cc2Br)cc2cnc(NC)cc21
InChIInChI=1S/C30H33BrFN7O2/c1-4-39-27-16-28(33-2)34-17-20(27)13-23(29(39)40)22-14-26(25(32)15-24(22)31)36-30(41)35-21-7-5-6-19(12-21)18-38-10-8-37(3)9-11-38/h5-7,12-17H,4,8-11,18H2,1-3H3,(H,33,34)(H2,35,36,41)
InChIKeyIBVMEAZLDLWOQP-UHFFFAOYSA-N
MW622.54 g/mol
LogP5.42
Rot. Bonds7

About 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea

1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (PubChem CID 71584754) has the molecular formula C30H33BrFN7O2 and a molecular weight of 622.54 g/mol. Its IUPAC name is 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
PubChem CID71584754
Molecular FormulaC30H33BrFN7O2
Molecular Weight622.54 g/mol
Exact Mass621.19
IUPAC Name1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3cccc(CN4CCN(C)CC4)c3)c(F)cc2Br)cc2cnc(NC)cc21
InChIInChI=1S/C30H33BrFN7O2/c1-4-39-27-16-28(33-2)34-17-20(27)13-23(29(39)40)22-14-26(25(32)15-24(22)31)36-30(41)35-21-7-5-6-19(12-21)18-38-10-8-37(3)9-11-38/h5-7,12-17H,4,8-11,18H2,1-3H3,(H,33,34)(H2,35,36,41)
InChIKeyIBVMEAZLDLWOQP-UHFFFAOYSA-N
XLogP5.42
TPSA94.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.54
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (CID 71584754) is 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is CCn1c(=O)c(-c2cc(NC(=O)Nc3cccc(CN4CCN(C)CC4)c3)c(F)cc2Br)cc2cnc(NC)cc21.
What is the InChIKey of 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The InChIKey is IBVMEAZLDLWOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrFN7O2/c1-4-39-27-16-28(33-2)34-17-20(27)13-23(29(39)40)22-14-26(25(32)15-24(22)31)36-30(41)35-21-7-5-6-19(12-21)18-38-10-8-37(3)9-11-38/h5-7,12-17H,4,8-11,18H2,1-3H3,(H,33,34)(H2,35,36,41).
What are the key properties of 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea has a molecular weight of 622.54 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 71584754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).