tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate

C21H25FN6O2 — CID 118139501

IUPACtert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2nc(Nc3cnn(C)c3)ncc2F)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H25FN6O2/c1-13-8-14(6-7-15(13)9-24-20(29)30-21(2,3)4)18-17(22)11-23-19(27-18)26-16-10-25-28(5)12-16/h6-8,10-12H,9H2,1-5H3,(H,24,29)(H,23,26,27)
InChIKeyOIGLHQKAXHKWPJ-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.09
Rot. Bonds5

About tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate

tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate (PubChem CID 118139501) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate
PubChem CID118139501
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Nametert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2nc(Nc3cnn(C)c3)ncc2F)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H25FN6O2/c1-13-8-14(6-7-15(13)9-24-20(29)30-21(2,3)4)18-17(22)11-23-19(27-18)26-16-10-25-28(5)12-16/h6-8,10-12H,9H2,1-5H3,(H,24,29)(H,23,26,27)
InChIKeyOIGLHQKAXHKWPJ-UHFFFAOYSA-N
XLogP4.09
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate (CID 118139501) is tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate is Cc1cc(-c2nc(Nc3cnn(C)c3)ncc2F)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate?
The InChIKey is OIGLHQKAXHKWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-13-8-14(6-7-15(13)9-24-20(29)30-21(2,3)4)18-17(22)11-23-19(27-18)26-16-10-25-28(5)12-16/h6-8,10-12H,9H2,1-5H3,(H,24,29)(H,23,26,27).
What are the key properties of tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate?
tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate has a molecular weight of 412.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 118139501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).