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

C38H41ClFN7O3 — CID 86713676

IUPAC1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-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)cc2Cl)cc2cnc(N(C)Cc3ccc(OC)cc3)cc21
InChIInChI=1S/C38H41ClFN7O3/c1-5-47-35-21-36(45(3)23-25-9-11-29(50-4)12-10-25)41-22-27(35)18-31(37(47)48)30-19-34(33(40)20-32(30)39)43-38(49)42-28-8-6-7-26(17-28)24-46-15-13-44(2)14-16-46/h6-12,17-22H,5,13-16,23-24H2,1-4H3,(H2,42,43,49)
InChIKeyGBVARVJXWXGGDX-UHFFFAOYSA-N
MW698.24 g/mol
LogP6.91
Rot. Bonds10

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

1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-methylamino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (PubChem CID 86713676) has the molecular formula C38H41ClFN7O3 and a molecular weight of 698.24 g/mol. Its IUPAC name is 1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-methylamino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-methylamino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
PubChem CID86713676
Molecular FormulaC38H41ClFN7O3
Molecular Weight698.24 g/mol
Exact Mass697.29
IUPAC Name1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-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)cc2Cl)cc2cnc(N(C)Cc3ccc(OC)cc3)cc21
InChIInChI=1S/C38H41ClFN7O3/c1-5-47-35-21-36(45(3)23-25-9-11-29(50-4)12-10-25)41-22-27(35)18-31(37(47)48)30-19-34(33(40)20-32(30)39)43-38(49)42-28-8-6-7-26(17-28)24-46-15-13-44(2)14-16-46/h6-12,17-22H,5,13-16,23-24H2,1-4H3,(H2,42,43,49)
InChIKeyGBVARVJXWXGGDX-UHFFFAOYSA-N
XLogP6.91
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.24
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-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-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-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-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-methylamino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (CID 86713676) is 1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-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-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-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-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-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)cc2Cl)cc2cnc(N(C)Cc3ccc(OC)cc3)cc21.
What is the InChIKey of 1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-methylamino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The InChIKey is GBVARVJXWXGGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClFN7O3/c1-5-47-35-21-36(45(3)23-25-9-11-29(50-4)12-10-25)41-22-27(35)18-31(37(47)48)30-19-34(33(40)20-32(30)39)43-38(49)42-28-8-6-7-26(17-28)24-46-15-13-44(2)14-16-46/h6-12,17-22H,5,13-16,23-24H2,1-4H3,(H2,42,43,49).
What are the key properties of 1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-methylamino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-methylamino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea has a molecular weight of 698.24 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-methylamino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 86713676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).