1-(4-tert-butylthiophen-2-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea

C26H28FN5O2S — CID 69297383

IUPAC1-(4-tert-butylthiophen-2-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea
SMILESCNc1cc2c(cn1)cc(-c1cc(NC(=O)Nc3cc(C(C)(C)C)cs3)c(F)cc1C)c(=O)n2C
InChIInChI=1S/C26H28FN5O2S/c1-14-7-19(27)20(30-25(34)31-23-9-16(13-35-23)26(2,3)4)10-17(14)18-8-15-12-29-22(28-5)11-21(15)32(6)24(18)33/h7-13H,1-6H3,(H,28,29)(H2,30,31,34)
InChIKeyOTZPURVNXZIJMY-UHFFFAOYSA-N
MW493.61 g/mol
LogP6.09
Rot. Bonds4

About 1-(4-tert-butylthiophen-2-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea

1-(4-tert-butylthiophen-2-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea (PubChem CID 69297383) has the molecular formula C26H28FN5O2S and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-(4-tert-butylthiophen-2-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylthiophen-2-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea
PubChem CID69297383
Molecular FormulaC26H28FN5O2S
Molecular Weight493.61 g/mol
Exact Mass493.19
IUPAC Name1-(4-tert-butylthiophen-2-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea
SMILESCNc1cc2c(cn1)cc(-c1cc(NC(=O)Nc3cc(C(C)(C)C)cs3)c(F)cc1C)c(=O)n2C
InChIInChI=1S/C26H28FN5O2S/c1-14-7-19(27)20(30-25(34)31-23-9-16(13-35-23)26(2,3)4)10-17(14)18-8-15-12-29-22(28-5)11-21(15)32(6)24(18)33/h7-13H,1-6H3,(H,28,29)(H2,30,31,34)
InChIKeyOTZPURVNXZIJMY-UHFFFAOYSA-N
XLogP6.09
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylthiophen-2-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
The IUPAC name of 1-(4-tert-butylthiophen-2-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea (CID 69297383) is 1-(4-tert-butylthiophen-2-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(4-tert-butylthiophen-2-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
The canonical SMILES for 1-(4-tert-butylthiophen-2-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea is CNc1cc2c(cn1)cc(-c1cc(NC(=O)Nc3cc(C(C)(C)C)cs3)c(F)cc1C)c(=O)n2C.
What is the InChIKey of 1-(4-tert-butylthiophen-2-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
The InChIKey is OTZPURVNXZIJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2S/c1-14-7-19(27)20(30-25(34)31-23-9-16(13-35-23)26(2,3)4)10-17(14)18-8-15-12-29-22(28-5)11-21(15)32(6)24(18)33/h7-13H,1-6H3,(H,28,29)(H2,30,31,34).
What are the key properties of 1-(4-tert-butylthiophen-2-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
1-(4-tert-butylthiophen-2-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea has a molecular weight of 493.61 g/mol, XLogP of 6.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylthiophen-2-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea is sourced from PubChem (CID 69297383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).