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

C21H26FN7O2 — CID 150427410

IUPACtert-butyl N-[(1R)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate
SMILESCc1c([C@@H](C)NC(=O)OC(C)(C)C)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F
InChIInChI=1S/C21H26FN7O2/c1-12-15(13(2)26-20(30)31-21(3,4)5)7-8-16(17(12)22)18-23-11-24-19(28-18)27-14-9-25-29(6)10-14/h7-11,13H,1-6H3,(H,26,30)(H,23,24,27,28)/t13-/m1/s1
InChIKeyHJBDMPITDVSHCP-CYBMUJFWSA-N
MW427.48 g/mol
LogP4.05
Rot. Bonds5

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

tert-butyl N-[(1R)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate (PubChem CID 150427410) has the molecular formula C21H26FN7O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate
PubChem CID150427410
Molecular FormulaC21H26FN7O2
Molecular Weight427.48 g/mol
Exact Mass427.21
IUPAC Nametert-butyl N-[(1R)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate
SMILESCc1c([C@@H](C)NC(=O)OC(C)(C)C)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F
InChIInChI=1S/C21H26FN7O2/c1-12-15(13(2)26-20(30)31-21(3,4)5)7-8-16(17(12)22)18-23-11-24-19(28-18)27-14-9-25-29(6)10-14/h7-11,13H,1-6H3,(H,26,30)(H,23,24,27,28)/t13-/m1/s1
InChIKeyHJBDMPITDVSHCP-CYBMUJFWSA-N
XLogP4.05
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate (CID 150427410) is tert-butyl N-[(1R)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate is Cc1c([C@@H](C)NC(=O)OC(C)(C)C)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F.
What is the InChIKey of tert-butyl N-[(1R)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate?
The InChIKey is HJBDMPITDVSHCP-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26FN7O2/c1-12-15(13(2)26-20(30)31-21(3,4)5)7-8-16(17(12)22)18-23-11-24-19(28-18)27-14-9-25-29(6)10-14/h7-11,13H,1-6H3,(H,26,30)(H,23,24,27,28)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate?
tert-butyl N-[(1R)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate has a molecular weight of 427.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 150427410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).