4-chloro-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine

C17H14ClF3N6S — CID 164585205

IUPAC4-chloro-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine
SMILESCC(C)n1ccc(-c2sc3nc(-c4nccn4C)nc(Cl)c3c2C(F)(F)F)n1
InChIInChI=1S/C17H14ClF3N6S/c1-8(2)27-6-4-9(25-27)12-11(17(19,20)21)10-13(18)23-14(24-16(10)28-12)15-22-5-7-26(15)3/h4-8H,1-3H3
InChIKeyMZMSOCAAPAUENF-UHFFFAOYSA-N
MW426.86 g/mol
LogP5.21
Rot. Bonds3

About 4-chloro-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine

4-chloro-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine (PubChem CID 164585205) has the molecular formula C17H14ClF3N6S and a molecular weight of 426.86 g/mol. Its IUPAC name is 4-chloro-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine
PubChem CID164585205
Molecular FormulaC17H14ClF3N6S
Molecular Weight426.86 g/mol
Exact Mass426.06
IUPAC Name4-chloro-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine
SMILESCC(C)n1ccc(-c2sc3nc(-c4nccn4C)nc(Cl)c3c2C(F)(F)F)n1
InChIInChI=1S/C17H14ClF3N6S/c1-8(2)27-6-4-9(25-27)12-11(17(19,20)21)10-13(18)23-14(24-16(10)28-12)15-22-5-7-26(15)3/h4-8H,1-3H3
InChIKeyMZMSOCAAPAUENF-UHFFFAOYSA-N
XLogP5.21
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.86
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine (CID 164585205) is 4-chloro-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine is CC(C)n1ccc(-c2sc3nc(-c4nccn4C)nc(Cl)c3c2C(F)(F)F)n1.
What is the InChIKey of 4-chloro-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine?
The InChIKey is MZMSOCAAPAUENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N6S/c1-8(2)27-6-4-9(25-27)12-11(17(19,20)21)10-13(18)23-14(24-16(10)28-12)15-22-5-7-26(15)3/h4-8H,1-3H3.
What are the key properties of 4-chloro-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine?
4-chloro-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine has a molecular weight of 426.86 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 164585205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).