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

C20H24FN7O2 — CID 150367050

IUPACtert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate
SMILESCc1cc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)cc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H24FN7O2/c1-12-6-15(16(21)7-13(12)8-22-19(29)30-20(2,3)4)17-23-11-24-18(27-17)26-14-9-25-28(5)10-14/h6-7,9-11H,8H2,1-5H3,(H,22,29)(H,23,24,26,27)
InChIKeyGWXYQLHUBHAMPE-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.49
Rot. Bonds5

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

tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate (PubChem CID 150367050) has the molecular formula C20H24FN7O2 and a molecular weight of 413.46 g/mol. Its IUPAC name is tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate
PubChem CID150367050
Molecular FormulaC20H24FN7O2
Molecular Weight413.46 g/mol
Exact Mass413.20
IUPAC Nametert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate
SMILESCc1cc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)cc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H24FN7O2/c1-12-6-15(16(21)7-13(12)8-22-19(29)30-20(2,3)4)17-23-11-24-18(27-17)26-14-9-25-28(5)10-14/h6-7,9-11H,8H2,1-5H3,(H,22,29)(H,23,24,26,27)
InChIKeyGWXYQLHUBHAMPE-UHFFFAOYSA-N
XLogP3.49
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate (CID 150367050) is tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate is Cc1cc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)cc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate?
The InChIKey is GWXYQLHUBHAMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O2/c1-12-6-15(16(21)7-13(12)8-22-19(29)30-20(2,3)4)17-23-11-24-18(27-17)26-14-9-25-28(5)10-14/h6-7,9-11H,8H2,1-5H3,(H,22,29)(H,23,24,26,27).
What are the key properties of tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate?
tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate has a molecular weight of 413.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 150367050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).