1-[4-chloro-5-[1-ethyl-7-(2-methylsulfanylethylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea

C26H25ClFN5O2S — CID 86713652

IUPAC1-[4-chloro-5-[1-ethyl-7-(2-methylsulfanylethylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Cl)cc2cnc(NCCSC)cc21
InChIInChI=1S/C26H25ClFN5O2S/c1-3-33-23-14-24(29-9-10-36-2)30-15-16(23)11-19(25(33)34)18-12-22(21(28)13-20(18)27)32-26(35)31-17-7-5-4-6-8-17/h4-8,11-15H,3,9-10H2,1-2H3,(H,29,30)(H2,31,32,35)
InChIKeyZHRYBIXRPTWELM-UHFFFAOYSA-N
MW526.04 g/mol
LogP6.29
Rot. Bonds8

About 1-[4-chloro-5-[1-ethyl-7-(2-methylsulfanylethylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea

1-[4-chloro-5-[1-ethyl-7-(2-methylsulfanylethylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea (PubChem CID 86713652) has the molecular formula C26H25ClFN5O2S and a molecular weight of 526.04 g/mol. Its IUPAC name is 1-[4-chloro-5-[1-ethyl-7-(2-methylsulfanylethylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-chloro-5-[1-ethyl-7-(2-methylsulfanylethylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea
PubChem CID86713652
Molecular FormulaC26H25ClFN5O2S
Molecular Weight526.04 g/mol
Exact Mass525.14
IUPAC Name1-[4-chloro-5-[1-ethyl-7-(2-methylsulfanylethylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Cl)cc2cnc(NCCSC)cc21
InChIInChI=1S/C26H25ClFN5O2S/c1-3-33-23-14-24(29-9-10-36-2)30-15-16(23)11-19(25(33)34)18-12-22(21(28)13-20(18)27)32-26(35)31-17-7-5-4-6-8-17/h4-8,11-15H,3,9-10H2,1-2H3,(H,29,30)(H2,31,32,35)
InChIKeyZHRYBIXRPTWELM-UHFFFAOYSA-N
XLogP6.29
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.04
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-5-[1-ethyl-7-[[(2S)-2-methoxypyran-2-yl]amino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea
CID 142767491
3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methylsulfanylethylamino)-1,6-naphthyridin-2-one
CID 86713653
1-[4-chloro-5-[1-ethyl-2-oxo-7-(oxolan-3-ylamino)-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea
CID 71585017
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
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
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-2-fluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 87771077
3-(2-chlorophenyl)-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one
CID 141205535
3-[2-chloro-4-fluoro-5-(methylideneamino)phenyl]-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one
CID 155198193
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-[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-[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

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-5-[1-ethyl-7-(2-methylsulfanylethylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea?
The IUPAC name of 1-[4-chloro-5-[1-ethyl-7-(2-methylsulfanylethylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea (CID 86713652) is 1-[4-chloro-5-[1-ethyl-7-(2-methylsulfanylethylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-chloro-5-[1-ethyl-7-(2-methylsulfanylethylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea?
The canonical SMILES for 1-[4-chloro-5-[1-ethyl-7-(2-methylsulfanylethylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea is CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Cl)cc2cnc(NCCSC)cc21.
What is the InChIKey of 1-[4-chloro-5-[1-ethyl-7-(2-methylsulfanylethylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea?
The InChIKey is ZHRYBIXRPTWELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2S/c1-3-33-23-14-24(29-9-10-36-2)30-15-16(23)11-19(25(33)34)18-12-22(21(28)13-20(18)27)32-26(35)31-17-7-5-4-6-8-17/h4-8,11-15H,3,9-10H2,1-2H3,(H,29,30)(H2,31,32,35).
What are the key properties of 1-[4-chloro-5-[1-ethyl-7-(2-methylsulfanylethylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea?
1-[4-chloro-5-[1-ethyl-7-(2-methylsulfanylethylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea has a molecular weight of 526.04 g/mol, XLogP of 6.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-5-[1-ethyl-7-(2-methylsulfanylethylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea is sourced from PubChem (CID 86713652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).