5-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide

C23H25FN8O2 — CID 151819109

IUPAC5-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)cc1CNC(=O)c1cc(C(C)(C)C)on1
InChIInChI=1S/C23H25FN8O2/c1-13-6-16(20-26-12-27-22(30-20)29-15-10-28-32(5)11-15)17(24)7-14(13)9-25-21(33)18-8-19(34-31-18)23(2,3)4/h6-8,10-12H,9H2,1-5H3,(H,25,33)(H,26,27,29,30)
InChIKeySCGCPSXDEREUPQ-UHFFFAOYSA-N
MW464.51 g/mol
LogP3.68
Rot. Bonds6

About 5-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide

5-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 151819109) has the molecular formula C23H25FN8O2 and a molecular weight of 464.51 g/mol. Its IUPAC name is 5-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide
PubChem CID151819109
Molecular FormulaC23H25FN8O2
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC Name5-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)cc1CNC(=O)c1cc(C(C)(C)C)on1
InChIInChI=1S/C23H25FN8O2/c1-13-6-16(20-26-12-27-22(30-20)29-15-10-28-32(5)11-15)17(24)7-14(13)9-25-21(33)18-8-19(34-31-18)23(2,3)4/h6-8,10-12H,9H2,1-5H3,(H,25,33)(H,26,27,29,30)
InChIKeySCGCPSXDEREUPQ-UHFFFAOYSA-N
XLogP3.68
TPSA123.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide (CID 151819109) is 5-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide is Cc1cc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)cc1CNC(=O)c1cc(C(C)(C)C)on1.
What is the InChIKey of 5-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is SCGCPSXDEREUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O2/c1-13-6-16(20-26-12-27-22(30-20)29-15-10-28-32(5)11-15)17(24)7-14(13)9-25-21(33)18-8-19(34-31-18)23(2,3)4/h6-8,10-12H,9H2,1-5H3,(H,25,33)(H,26,27,29,30).
What are the key properties of 5-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide?
5-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 464.51 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 151819109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).