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

C20H19FN4OS — CID 73442737

IUPAC6-tert-butyl-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)c1cc2c(NCc3cc(-c4ccc(F)cc4)no3)ncnc2s1
InChIInChI=1S/C20H19FN4OS/c1-20(2,3)17-9-15-18(23-11-24-19(15)27-17)22-10-14-8-16(25-26-14)12-4-6-13(21)7-5-12/h4-9,11H,10H2,1-3H3,(H,22,23,24)
InChIKeyUQWIENUOBLYGDV-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.39
Rot. Bonds4

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

6-tert-butyl-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 73442737) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 6-tert-butyl-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID73442737
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name6-tert-butyl-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)c1cc2c(NCc3cc(-c4ccc(F)cc4)no3)ncnc2s1
InChIInChI=1S/C20H19FN4OS/c1-20(2,3)17-9-15-18(23-11-24-19(15)27-17)22-10-14-8-16(25-26-14)12-4-6-13(21)7-5-12/h4-9,11H,10H2,1-3H3,(H,22,23,24)
InChIKeyUQWIENUOBLYGDV-UHFFFAOYSA-N
XLogP5.39
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine (CID 73442737) is 6-tert-butyl-N-[[3-(4-fluorophenyl)-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-fluorophenyl)-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine is CC(C)(C)c1cc2c(NCc3cc(-c4ccc(F)cc4)no3)ncnc2s1.
What is the InChIKey of 6-tert-butyl-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is UQWIENUOBLYGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-20(2,3)17-9-15-18(23-11-24-19(15)27-17)22-10-14-8-16(25-26-14)12-4-6-13(21)7-5-12/h4-9,11H,10H2,1-3H3,(H,22,23,24).
What are the key properties of 6-tert-butyl-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
6-tert-butyl-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 382.46 g/mol, XLogP of 5.39, 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-fluorophenyl)-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 73442737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).