1-(2-tert-butyl-1,3-oxazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one

C24H26FN7O2 — CID 161461431

IUPAC1-(2-tert-butyl-1,3-oxazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCc1c(CCC(=O)c2coc(C(C)(C)C)n2)ccc(-c2ncnc(Nc3ccn(C)n3)n2)c1F
InChIInChI=1S/C24H26FN7O2/c1-14-15(7-9-18(33)17-12-34-22(28-17)24(2,3)4)6-8-16(20(14)25)21-26-13-27-23(30-21)29-19-10-11-32(5)31-19/h6,8,10-13H,7,9H2,1-5H3,(H,26,27,29,30,31)
InChIKeyWBWFONUTQDKUIJ-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.56
Rot. Bonds7

About 1-(2-tert-butyl-1,3-oxazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one

1-(2-tert-butyl-1,3-oxazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (PubChem CID 161461431) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-oxazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-oxazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
PubChem CID161461431
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Name1-(2-tert-butyl-1,3-oxazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCc1c(CCC(=O)c2coc(C(C)(C)C)n2)ccc(-c2ncnc(Nc3ccn(C)n3)n2)c1F
InChIInChI=1S/C24H26FN7O2/c1-14-15(7-9-18(33)17-12-34-22(28-17)24(2,3)4)6-8-16(20(14)25)21-26-13-27-23(30-21)29-19-10-11-32(5)31-19/h6,8,10-13H,7,9H2,1-5H3,(H,26,27,29,30,31)
InChIKeyWBWFONUTQDKUIJ-UHFFFAOYSA-N
XLogP4.56
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(2-tert-butyl-1,3-oxazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one with MolForge

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Related Compounds

US10899753, Example 112
CID 147294050
US10899753, Example 100
CID 149768327
US10899753, Example 95
CID 150527924
US10899753, Example 65
CID 151191720
US10899753, Example 92
CID 152452266
US10899753, Example 96
CID 151808631
US10899753, Example 107
CID 146859558
US10899753, Example 114
CID 150648773
US10899753, Example 94
CID 151790925
2-tert-butyl-N-[(5S)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-oxazole-4-carboxamide
CID 149968547
2-tert-butyl-N-[1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-oxazole-4-carboxamide
CID 149968548
2-tert-butyl-N-[(5S)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-4-carboxamide
CID 150527923

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-oxazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The IUPAC name of 1-(2-tert-butyl-1,3-oxazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (CID 161461431) is 1-(2-tert-butyl-1,3-oxazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-(2-tert-butyl-1,3-oxazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The canonical SMILES for 1-(2-tert-butyl-1,3-oxazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is Cc1c(CCC(=O)c2coc(C(C)(C)C)n2)ccc(-c2ncnc(Nc3ccn(C)n3)n2)c1F.
What is the InChIKey of 1-(2-tert-butyl-1,3-oxazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The InChIKey is WBWFONUTQDKUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-14-15(7-9-18(33)17-12-34-22(28-17)24(2,3)4)6-8-16(20(14)25)21-26-13-27-23(30-21)29-19-10-11-32(5)31-19/h6,8,10-13H,7,9H2,1-5H3,(H,26,27,29,30,31).
What are the key properties of 1-(2-tert-butyl-1,3-oxazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
1-(2-tert-butyl-1,3-oxazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one has a molecular weight of 463.52 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-oxazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is sourced from PubChem (CID 161461431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).