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

C33H30ClF2N5O3 — CID 86713670

IUPAC1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-methylamino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)urea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3cc(C)cc(F)c3)c(F)cc2Cl)cc2cnc(N(C)Cc3ccc(OC)cc3)cc21
InChIInChI=1S/C33H30ClF2N5O3/c1-5-41-30-16-31(40(3)18-20-6-8-24(44-4)9-7-20)37-17-21(30)12-26(32(41)42)25-14-29(28(36)15-27(25)34)39-33(43)38-23-11-19(2)10-22(35)13-23/h6-17H,5,18H2,1-4H3,(H2,38,39,43)
InChIKeyIDCGLJOCGROVGV-UHFFFAOYSA-N
MW618.08 g/mol
LogP7.61
Rot. Bonds8

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

1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-methylamino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)urea (PubChem CID 86713670) has the molecular formula C33H30ClF2N5O3 and a molecular weight of 618.08 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-fluoro-5-methylphenyl)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-fluoro-5-methylphenyl)urea
PubChem CID86713670
Molecular FormulaC33H30ClF2N5O3
Molecular Weight618.08 g/mol
Exact Mass617.20
IUPAC Name1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-methylamino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)urea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3cc(C)cc(F)c3)c(F)cc2Cl)cc2cnc(N(C)Cc3ccc(OC)cc3)cc21
InChIInChI=1S/C33H30ClF2N5O3/c1-5-41-30-16-31(40(3)18-20-6-8-24(44-4)9-7-20)37-17-21(30)12-26(32(41)42)25-14-29(28(36)15-27(25)34)39-33(43)38-23-11-19(2)10-22(35)13-23/h6-17H,5,18H2,1-4H3,(H2,38,39,43)
InChIKeyIDCGLJOCGROVGV-UHFFFAOYSA-N
XLogP7.61
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.08
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-methylamino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)urea with MolForge

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Related Compounds

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
1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)-1-methylurea
CID 118496540
1-[4-chloro-5-[1-ethyl-7-(2-methylsulfanylethylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea
CID 86713652
1-[2,4-difluoro-5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,2-dihydro-1,6-naphthyridin-3-yl]phenyl]-3-phenylurea
CID 151464180
1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea
CID 69297436
3-(5-amino-2-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-1,6-naphthyridin-7-amine
CID 167511897
3-(5-amino-2,4-difluorophenyl)-1-ethyl-7-[1-(4-methoxyphenyl)ethyl-methylamino]-1,6-naphthyridin-2-one
CID 118501350
1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea
CID 68983439
1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
CID 69297354
5-chloro-2-[(4-fluorophenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 114919316
3-[2-chloro-4-fluoro-5-(methylideneamino)phenyl]-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one
CID 155198193
3-bromo-2-chloro-N-[(4-methoxyphenyl)methyl]-N-methyl-1,6-naphthyridin-7-amine
CID 164934740

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-fluoro-5-methylphenyl)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-fluoro-5-methylphenyl)urea (CID 86713670) is 1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-methylamino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)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-fluoro-5-methylphenyl)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-fluoro-5-methylphenyl)urea is CCn1c(=O)c(-c2cc(NC(=O)Nc3cc(C)cc(F)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-fluoro-5-methylphenyl)urea?
The InChIKey is IDCGLJOCGROVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF2N5O3/c1-5-41-30-16-31(40(3)18-20-6-8-24(44-4)9-7-20)37-17-21(30)12-26(32(41)42)25-14-29(28(36)15-27(25)34)39-33(43)38-23-11-19(2)10-22(35)13-23/h6-17H,5,18H2,1-4H3,(H2,38,39,43).
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-fluoro-5-methylphenyl)urea?
1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-methylamino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)urea has a molecular weight of 618.08 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 86713670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).