2-[[4-(2-imidazol-1-ylethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-methylthieno[2,3-d]pyrimidin-4-one

C17H15F3N6OS — CID 154259616

IUPAC2-[[4-(2-imidazol-1-ylethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(Cn2cc(CCn3ccnc3)c(C(F)(F)F)n2)nc2sccc2c1=O
InChIInChI=1S/C17H15F3N6OS/c1-24-13(22-15-12(16(24)27)3-7-28-15)9-26-8-11(14(23-26)17(18,19)20)2-5-25-6-4-21-10-25/h3-4,6-8,10H,2,5,9H2,1H3
InChIKeyQNUPPHJARWEXOG-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.70
Rot. Bonds5

About 2-[[4-(2-imidazol-1-ylethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-methylthieno[2,3-d]pyrimidin-4-one

2-[[4-(2-imidazol-1-ylethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 154259616) has the molecular formula C17H15F3N6OS and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-[[4-(2-imidazol-1-ylethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(2-imidazol-1-ylethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID154259616
Molecular FormulaC17H15F3N6OS
Molecular Weight408.41 g/mol
Exact Mass408.10
IUPAC Name2-[[4-(2-imidazol-1-ylethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(Cn2cc(CCn3ccnc3)c(C(F)(F)F)n2)nc2sccc2c1=O
InChIInChI=1S/C17H15F3N6OS/c1-24-13(22-15-12(16(24)27)3-7-28-15)9-26-8-11(14(23-26)17(18,19)20)2-5-25-6-4-21-10-25/h3-4,6-8,10H,2,5,9H2,1H3
InChIKeyQNUPPHJARWEXOG-UHFFFAOYSA-N
XLogP2.70
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-imidazol-1-ylethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(2-imidazol-1-ylethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-methylthieno[2,3-d]pyrimidin-4-one (CID 154259616) is 2-[[4-(2-imidazol-1-ylethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(2-imidazol-1-ylethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(2-imidazol-1-ylethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-methylthieno[2,3-d]pyrimidin-4-one is Cn1c(Cn2cc(CCn3ccnc3)c(C(F)(F)F)n2)nc2sccc2c1=O.
What is the InChIKey of 2-[[4-(2-imidazol-1-ylethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is QNUPPHJARWEXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6OS/c1-24-13(22-15-12(16(24)27)3-7-28-15)9-26-8-11(14(23-26)17(18,19)20)2-5-25-6-4-21-10-25/h3-4,6-8,10H,2,5,9H2,1H3.
What are the key properties of 2-[[4-(2-imidazol-1-ylethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
2-[[4-(2-imidazol-1-ylethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 408.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-imidazol-1-ylethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 154259616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).