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

C26H24ClF2N5O2 — CID 118496540

IUPAC1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)-1-methylurea
SMILESCCn1c(=O)c(-c2cc(N(C)C(=O)Nc3cc(C)cc(F)c3)c(F)cc2Cl)cc2cnc(NC)cc21
InChIInChI=1S/C26H24ClF2N5O2/c1-5-34-22-12-24(30-3)31-13-15(22)8-19(25(34)35)18-10-23(21(29)11-20(18)27)33(4)26(36)32-17-7-14(2)6-16(28)9-17/h6-13H,5H2,1-4H3,(H,30,31)(H,32,36)
InChIKeyNDJXLERSHBQFDJ-UHFFFAOYSA-N
MW511.96 g/mol
LogP6.03
Rot. Bonds5

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

1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)-1-methylurea (PubChem CID 118496540) has the molecular formula C26H24ClF2N5O2 and a molecular weight of 511.96 g/mol. Its IUPAC name is 1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)-1-methylurea
PubChem CID118496540
Molecular FormulaC26H24ClF2N5O2
Molecular Weight511.96 g/mol
Exact Mass511.16
IUPAC Name1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)-1-methylurea
SMILESCCn1c(=O)c(-c2cc(N(C)C(=O)Nc3cc(C)cc(F)c3)c(F)cc2Cl)cc2cnc(NC)cc21
InChIInChI=1S/C26H24ClF2N5O2/c1-5-34-22-12-24(30-3)31-13-15(22)8-19(25(34)35)18-10-23(21(29)11-20(18)27)33(4)26(36)32-17-7-14(2)6-16(28)9-17/h6-13H,5H2,1-4H3,(H,30,31)(H,32,36)
InChIKeyNDJXLERSHBQFDJ-UHFFFAOYSA-N
XLogP6.03
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.96
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Ripretinib
CID 71584930
PD-180970
CID 5311104
2,4-Bisanilinopyrimidine, 10
CID 44139710
6-(2,6-dichlorophenyl)-8-methyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327885
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 39
CID 5327886
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 42
CID 5327889
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 43
CID 5327890
2-[(4-chlorophenyl)amino]-6-(2,6-dichlorophenyl)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327891
6-(2,6-dichlorophenyl)-8-methyl-2-[(4-methylphenyl)amino]-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327893
7-Amino-3-(2,6-dichlorophenyl)-1-methyl-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328700
3-(2,6-Dichlorophenyl)-1-methyl-7-(methylamino)-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328701
3-(2,6-Dichlorophenyl)-7-{[3-(diethylamino)propyl]amino}-1-methyl-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328704

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)-1-methylurea?
The IUPAC name of 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) is 1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)-1-methylurea.
What is the SMILES notation for 1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)-1-methylurea?
The canonical SMILES for 1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)-1-methylurea is CCn1c(=O)c(-c2cc(N(C)C(=O)Nc3cc(C)cc(F)c3)c(F)cc2Cl)cc2cnc(NC)cc21.
What is the InChIKey of 1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)-1-methylurea?
The InChIKey is NDJXLERSHBQFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N5O2/c1-5-34-22-12-24(30-3)31-13-15(22)8-19(25(34)35)18-10-23(21(29)11-20(18)27)33(4)26(36)32-17-7-14(2)6-16(28)9-17/h6-13H,5H2,1-4H3,(H,30,31)(H,32,36).
What are the key properties of 1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)-1-methylurea?
1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)-1-methylurea has a molecular weight of 511.96 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)-1-methylurea is sourced from PubChem (CID 118496540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).