6-tert-butyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine

C21H19F3N4OS — CID 73442742

IUPAC6-tert-butyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)c1cc2c(NCc3cc(-c4ccc(C(F)(F)F)cc4)no3)ncnc2s1
InChIInChI=1S/C21H19F3N4OS/c1-20(2,3)17-9-15-18(26-11-27-19(15)30-17)25-10-14-8-16(28-29-14)12-4-6-13(7-5-12)21(22,23)24/h4-9,11H,10H2,1-3H3,(H,25,26,27)
InChIKeySWNMHPKKVSJXSB-UHFFFAOYSA-N
MW432.47 g/mol
LogP6.27
Rot. Bonds4

About 6-tert-butyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine

6-tert-butyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 73442742) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is 6-tert-butyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID73442742
Molecular FormulaC21H19F3N4OS
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name6-tert-butyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)c1cc2c(NCc3cc(-c4ccc(C(F)(F)F)cc4)no3)ncnc2s1
InChIInChI=1S/C21H19F3N4OS/c1-20(2,3)17-9-15-18(26-11-27-19(15)30-17)25-10-14-8-16(28-29-14)12-4-6-13(7-5-12)21(22,23)24/h4-9,11H,10H2,1-3H3,(H,25,26,27)
InChIKeySWNMHPKKVSJXSB-UHFFFAOYSA-N
XLogP6.27
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-tert-butyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine 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 6-tert-butyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine (CID 73442742) is 6-tert-butyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine is CC(C)(C)c1cc2c(NCc3cc(-c4ccc(C(F)(F)F)cc4)no3)ncnc2s1.
What is the InChIKey of 6-tert-butyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is SWNMHPKKVSJXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4OS/c1-20(2,3)17-9-15-18(26-11-27-19(15)30-17)25-10-14-8-16(28-29-14)12-4-6-13(7-5-12)21(22,23)24/h4-9,11H,10H2,1-3H3,(H,25,26,27).
What are the key properties of 6-tert-butyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
6-tert-butyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 432.47 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 73442742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).