5-methyl-6-phenyl-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidin-4-one

C20H12F3N5OS — CID 47075969

IUPAC5-methyl-6-phenyl-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2ccccc2)sc2nc(-c3cnn4c(C(F)(F)F)ccnc34)[nH]c(=O)c12
InChIInChI=1S/C20H12F3N5OS/c1-10-14-18(29)26-16(27-19(14)30-15(10)11-5-3-2-4-6-11)12-9-25-28-13(20(21,22)23)7-8-24-17(12)28/h2-9H,1H3,(H,26,27,29)
InChIKeyUCWLEINHSCRAHV-UHFFFAOYSA-N
MW427.41 g/mol
LogP4.69
Rot. Bonds2

About 5-methyl-6-phenyl-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidin-4-one

5-methyl-6-phenyl-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 47075969) has the molecular formula C20H12F3N5OS and a molecular weight of 427.41 g/mol. Its IUPAC name is 5-methyl-6-phenyl-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-6-phenyl-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID47075969
Molecular FormulaC20H12F3N5OS
Molecular Weight427.41 g/mol
Exact Mass427.07
IUPAC Name5-methyl-6-phenyl-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2ccccc2)sc2nc(-c3cnn4c(C(F)(F)F)ccnc34)[nH]c(=O)c12
InChIInChI=1S/C20H12F3N5OS/c1-10-14-18(29)26-16(27-19(14)30-15(10)11-5-3-2-4-6-11)12-9-25-28-13(20(21,22)23)7-8-24-17(12)28/h2-9H,1H3,(H,26,27,29)
InChIKeyUCWLEINHSCRAHV-UHFFFAOYSA-N
XLogP4.69
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-phenyl-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-6-phenyl-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 47075969) is 5-methyl-6-phenyl-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-6-phenyl-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-6-phenyl-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1c(-c2ccccc2)sc2nc(-c3cnn4c(C(F)(F)F)ccnc34)[nH]c(=O)c12.
What is the InChIKey of 5-methyl-6-phenyl-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is UCWLEINHSCRAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5OS/c1-10-14-18(29)26-16(27-19(14)30-15(10)11-5-3-2-4-6-11)12-9-25-28-13(20(21,22)23)7-8-24-17(12)28/h2-9H,1H3,(H,26,27,29).
What are the key properties of 5-methyl-6-phenyl-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-methyl-6-phenyl-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 427.41 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-phenyl-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 47075969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).