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

C25H28FN7O2 — CID 69041434

IUPAC1-(1-tert-butylpyrazol-4-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)Nc3cnn(C(C)(C)C)c3)c(F)cc1C)c(=O)n2C
InChIInChI=1S/C25H28FN7O2/c1-14-7-19(26)20(31-24(35)30-16-12-29-33(13-16)25(2,3)4)9-17(14)18-8-15-11-28-22(27-5)10-21(15)32(6)23(18)34/h7-13H,1-6H3,(H,27,28)(H2,30,31,35)
InChIKeyMVBBKAJVEPKPDI-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.69
Rot. Bonds4

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

1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea (PubChem CID 69041434) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea
PubChem CID69041434
Molecular FormulaC25H28FN7O2
Molecular Weight477.54 g/mol
Exact Mass477.23
IUPAC Name1-(1-tert-butylpyrazol-4-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)Nc3cnn(C(C)(C)C)c3)c(F)cc1C)c(=O)n2C
InChIInChI=1S/C25H28FN7O2/c1-14-7-19(26)20(31-24(35)30-16-12-29-33(13-16)25(2,3)4)9-17(14)18-8-15-11-28-22(27-5)10-21(15)32(6)23(18)34/h7-13H,1-6H3,(H,27,28)(H2,30,31,35)
InChIKeyMVBBKAJVEPKPDI-UHFFFAOYSA-N
XLogP4.69
TPSA105.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-4-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-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea (CID 69041434) is 1-(1-tert-butylpyrazol-4-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-(1-tert-butylpyrazol-4-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-(1-tert-butylpyrazol-4-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)Nc3cnn(C(C)(C)C)c3)c(F)cc1C)c(=O)n2C.
What is the InChIKey of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
The InChIKey is MVBBKAJVEPKPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O2/c1-14-7-19(26)20(31-24(35)30-16-12-29-33(13-16)25(2,3)4)9-17(14)18-8-15-11-28-22(27-5)10-21(15)32(6)23(18)34/h7-13H,1-6H3,(H,27,28)(H2,30,31,35).
What are the key properties of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
1-(1-tert-butylpyrazol-4-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 477.54 g/mol, XLogP of 4.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrazol-4-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 69041434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).