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

C23H29F3N6O2 — CID 144863249

IUPACtert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;ethane
SMILESCC.Cn1cc(Nc2nccc(-c3ccc(CNC(=O)OC(C)(C)C)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C21H23F3N6O2.C2H6/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;1-2/h5-9,11-12H,10H2,1-4H3,(H,26,31)(H,25,28,29);1-2H3
InChIKeyIYEWNOBELODDLW-UHFFFAOYSA-N
MW478.52 g/mol
LogP5.69
Rot. Bonds5

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

tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;ethane (PubChem CID 144863249) has the molecular formula C23H29F3N6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;ethane
PubChem CID144863249
Molecular FormulaC23H29F3N6O2
Molecular Weight478.52 g/mol
Exact Mass478.23
IUPAC Nametert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;ethane
SMILESCC.Cn1cc(Nc2nccc(-c3ccc(CNC(=O)OC(C)(C)C)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C21H23F3N6O2.C2H6/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;1-2/h5-9,11-12H,10H2,1-4H3,(H,26,31)(H,25,28,29);1-2H3
InChIKeyIYEWNOBELODDLW-UHFFFAOYSA-N
XLogP5.69
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.69
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;ethane with MolForge

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Related Compounds

Biib-068
CID 118139356
N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139372
1-[[4-[2-[[1-(2-Hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 118139347
3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 118139435
N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide
CID 118139808
N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 122639041
CID 140749041
CID 140749041
N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-(2-methylpropyl)azetidine-1-carboxamide
CID 162676190
(3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide
CID 166634307
4-(2,2-Dimethylpropyl)-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one
CID 168278348
4-(2,2-Dimethylpropyl)-1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]piperazin-2-one
CID 168278376
1-[[2-Methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 118139756

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;ethane?
The IUPAC name of tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;ethane (CID 144863249) is tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;ethane is CC.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;ethane?
The InChIKey is IYEWNOBELODDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2.C2H6/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;1-2/h5-9,11-12H,10H2,1-4H3,(H,26,31)(H,25,28,29);1-2H3.
What are the key properties of tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;ethane?
tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;ethane has a molecular weight of 478.52 g/mol, XLogP of 5.69, 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;ethane is sourced from PubChem (CID 144863249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).