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

C25H27F2N7O2 — CID 69038725

IUPAC1-(1-tert-butyl-5-methylpyrazol-4-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)Nc3cnn(C(C)(C)C)c3C)c(F)cc1F)c(=O)n2C
InChIInChI=1S/C25H27F2N7O2/c1-13-20(12-30-34(13)25(2,3)4)32-24(36)31-19-8-15(17(26)9-18(19)27)16-7-14-11-29-22(28-5)10-21(14)33(6)23(16)35/h7-12H,1-6H3,(H,28,29)(H2,31,32,36)
InChIKeyGJIIMJKHDBMKBG-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.82
Rot. Bonds4

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

1-(1-tert-butyl-5-methylpyrazol-4-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea (PubChem CID 69038725) has the molecular formula C25H27F2N7O2 and a molecular weight of 495.53 g/mol. Its IUPAC name is 1-(1-tert-butyl-5-methylpyrazol-4-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-5-methylpyrazol-4-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea
PubChem CID69038725
Molecular FormulaC25H27F2N7O2
Molecular Weight495.53 g/mol
Exact Mass495.22
IUPAC Name1-(1-tert-butyl-5-methylpyrazol-4-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)Nc3cnn(C(C)(C)C)c3C)c(F)cc1F)c(=O)n2C
InChIInChI=1S/C25H27F2N7O2/c1-13-20(12-30-34(13)25(2,3)4)32-24(36)31-19-8-15(17(26)9-18(19)27)16-7-14-11-29-22(28-5)10-21(14)33(6)23(16)35/h7-12H,1-6H3,(H,28,29)(H2,31,32,36)
InChIKeyGJIIMJKHDBMKBG-UHFFFAOYSA-N
XLogP4.82
TPSA105.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-5-methylpyrazol-4-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-5-methylpyrazol-4-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea (CID 69038725) is 1-(1-tert-butyl-5-methylpyrazol-4-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-5-methylpyrazol-4-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-5-methylpyrazol-4-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)Nc3cnn(C(C)(C)C)c3C)c(F)cc1F)c(=O)n2C.
What is the InChIKey of 1-(1-tert-butyl-5-methylpyrazol-4-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
The InChIKey is GJIIMJKHDBMKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O2/c1-13-20(12-30-34(13)25(2,3)4)32-24(36)31-19-8-15(17(26)9-18(19)27)16-7-14-11-29-22(28-5)10-21(14)33(6)23(16)35/h7-12H,1-6H3,(H,28,29)(H2,31,32,36).
What are the key properties of 1-(1-tert-butyl-5-methylpyrazol-4-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
1-(1-tert-butyl-5-methylpyrazol-4-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea has a molecular weight of 495.53 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-5-methylpyrazol-4-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea is sourced from PubChem (CID 69038725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).