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

C26H28F2N6O2 — CID 69037630

IUPAC1-(1-tert-butyl-2-methylpyrrol-3-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea
SMILESCNc1cc2c(cn1)cc(-c1cc(NC(=O)Nc3ccn(C(C)(C)C)c3C)c(F)cc1F)c(=O)n2C
InChIInChI=1S/C26H28F2N6O2/c1-14-20(7-8-34(14)26(2,3)4)31-25(36)32-21-10-16(18(27)11-19(21)28)17-9-15-13-30-23(29-5)12-22(15)33(6)24(17)35/h7-13H,1-6H3,(H,29,30)(H2,31,32,36)
InChIKeyFQGLGAOLZODDNH-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.43
Rot. Bonds4

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

1-(1-tert-butyl-2-methylpyrrol-3-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea (PubChem CID 69037630) has the molecular formula C26H28F2N6O2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-(1-tert-butyl-2-methylpyrrol-3-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(1-tert-butyl-2-methylpyrrol-3-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea
PubChem CID69037630
Molecular FormulaC26H28F2N6O2
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name1-(1-tert-butyl-2-methylpyrrol-3-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea
SMILESCNc1cc2c(cn1)cc(-c1cc(NC(=O)Nc3ccn(C(C)(C)C)c3C)c(F)cc1F)c(=O)n2C
InChIInChI=1S/C26H28F2N6O2/c1-14-20(7-8-34(14)26(2,3)4)31-25(36)32-21-10-16(18(27)11-19(21)28)17-9-15-13-30-23(29-5)12-22(15)33(6)24(17)35/h7-13H,1-6H3,(H,29,30)(H2,31,32,36)
InChIKeyFQGLGAOLZODDNH-UHFFFAOYSA-N
XLogP5.43
TPSA92.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-2-methylpyrrol-3-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
The IUPAC name of 1-(1-tert-butyl-2-methylpyrrol-3-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea (CID 69037630) is 1-(1-tert-butyl-2-methylpyrrol-3-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(1-tert-butyl-2-methylpyrrol-3-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
The canonical SMILES for 1-(1-tert-butyl-2-methylpyrrol-3-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea is CNc1cc2c(cn1)cc(-c1cc(NC(=O)Nc3ccn(C(C)(C)C)c3C)c(F)cc1F)c(=O)n2C.
What is the InChIKey of 1-(1-tert-butyl-2-methylpyrrol-3-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
The InChIKey is FQGLGAOLZODDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O2/c1-14-20(7-8-34(14)26(2,3)4)31-25(36)32-21-10-16(18(27)11-19(21)28)17-9-15-13-30-23(29-5)12-22(15)33(6)24(17)35/h7-13H,1-6H3,(H,29,30)(H2,31,32,36).
What are the key properties of 1-(1-tert-butyl-2-methylpyrrol-3-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
1-(1-tert-butyl-2-methylpyrrol-3-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea has a molecular weight of 494.55 g/mol, XLogP of 5.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-2-methylpyrrol-3-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea is sourced from PubChem (CID 69037630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).