tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate

C21H23F3N6O2 — CID 118139140

IUPACtert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCn1cc(Nc2nccc(-c3ccc(CNC(=O)OC(C)(C)C)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C21H23F3N6O2/c1-20(2,3)32-19(31)26-10-14-6-5-13(9-16(14)21(22,23)24)17-7-8-25-18(29-17)28-15-11-27-30(4)12-15/h5-9,11-12H,10H2,1-4H3,(H,26,31)(H,25,28,29)
InChIKeyLVAUYKPQZSKWIE-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.66
Rot. Bonds5

About tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 118139140) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID118139140
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Nametert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCn1cc(Nc2nccc(-c3ccc(CNC(=O)OC(C)(C)C)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C21H23F3N6O2/c1-20(2,3)32-19(31)26-10-14-6-5-13(9-16(14)21(22,23)24)17-7-8-25-18(29-17)28-15-11-27-30(4)12-15/h5-9,11-12H,10H2,1-4H3,(H,26,31)(H,25,28,29)
InChIKeyLVAUYKPQZSKWIE-UHFFFAOYSA-N
XLogP4.66
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate (CID 118139140) is tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate is Cn1cc(Nc2nccc(-c3ccc(CNC(=O)OC(C)(C)C)c(C(F)(F)F)c3)n2)cn1.
What is the InChIKey of tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is LVAUYKPQZSKWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-20(2,3)32-19(31)26-10-14-6-5-13(9-16(14)21(22,23)24)17-7-8-25-18(29-17)28-15-11-27-30(4)12-15/h5-9,11-12H,10H2,1-4H3,(H,26,31)(H,25,28,29).
What are the key properties of tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 448.45 g/mol, XLogP of 4.66, 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-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 118139140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).