2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C21H13F3N6OS — CID 1043512

IUPAC2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2ncnc3nc[nH]c23)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N6OS/c22-21(23,24)12-4-3-5-13(8-12)30-16(29-15-7-2-1-6-14(15)20(30)31)9-32-19-17-18(26-10-25-17)27-11-28-19/h1-8,10-11H,9H2,(H,25,26,27,28)
InChIKeyMMKNCVXKTFUWKO-UHFFFAOYSA-N
MW454.44 g/mol
LogP4.36
Rot. Bonds4

About 2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 1043512) has the molecular formula C21H13F3N6OS and a molecular weight of 454.44 g/mol. Its IUPAC name is 2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID1043512
Molecular FormulaC21H13F3N6OS
Molecular Weight454.44 g/mol
Exact Mass454.08
IUPAC Name2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2ncnc3nc[nH]c23)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N6OS/c22-21(23,24)12-4-3-5-13(8-12)30-16(29-15-7-2-1-6-14(15)20(30)31)9-32-19-17-18(26-10-25-17)27-11-28-19/h1-8,10-11H,9H2,(H,25,26,27,28)
InChIKeyMMKNCVXKTFUWKO-UHFFFAOYSA-N
XLogP4.36
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 1043512) is 2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(CSc2ncnc3nc[nH]c23)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is MMKNCVXKTFUWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N6OS/c22-21(23,24)12-4-3-5-13(8-12)30-16(29-15-7-2-1-6-14(15)20(30)31)9-32-19-17-18(26-10-25-17)27-11-28-19/h1-8,10-11H,9H2,(H,25,26,27,28).
What are the key properties of 2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 454.44 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 1043512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).