3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)-8-(trifluoromethyl)-4H-quinazoline

C21H14ClF3N6S — CID 90695602

IUPAC3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)-8-(trifluoromethyl)-4H-quinazoline
SMILESFC(F)(F)c1cccc2c1N=C(CSc1ncnc3nc[nH]c13)N(c1ccccc1Cl)C2
InChIInChI=1S/C21H14ClF3N6S/c22-14-6-1-2-7-15(14)31-8-12-4-3-5-13(21(23,24)25)17(12)30-16(31)9-32-20-18-19(27-10-26-18)28-11-29-20/h1-7,10-11H,8-9H2,(H,26,27,28,29)
InChIKeyJLDKVXYRYNAVFY-UHFFFAOYSA-N
MW474.90 g/mol
LogP5.87
Rot. Bonds4

About 3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)-8-(trifluoromethyl)-4H-quinazoline

3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)-8-(trifluoromethyl)-4H-quinazoline (PubChem CID 90695602) has the molecular formula C21H14ClF3N6S and a molecular weight of 474.90 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)-8-(trifluoromethyl)-4H-quinazoline.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)-8-(trifluoromethyl)-4H-quinazoline
PubChem CID90695602
Molecular FormulaC21H14ClF3N6S
Molecular Weight474.90 g/mol
Exact Mass474.06
IUPAC Name3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)-8-(trifluoromethyl)-4H-quinazoline
SMILESFC(F)(F)c1cccc2c1N=C(CSc1ncnc3nc[nH]c13)N(c1ccccc1Cl)C2
InChIInChI=1S/C21H14ClF3N6S/c22-14-6-1-2-7-15(14)31-8-12-4-3-5-13(21(23,24)25)17(12)30-16(31)9-32-20-18-19(27-10-26-18)28-11-29-20/h1-7,10-11H,8-9H2,(H,26,27,28,29)
InChIKeyJLDKVXYRYNAVFY-UHFFFAOYSA-N
XLogP5.87
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.90
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)-8-(trifluoromethyl)-4H-quinazoline?
The IUPAC name of 3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)-8-(trifluoromethyl)-4H-quinazoline (CID 90695602) is 3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)-8-(trifluoromethyl)-4H-quinazoline.
What is the SMILES notation for 3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)-8-(trifluoromethyl)-4H-quinazoline?
The canonical SMILES for 3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)-8-(trifluoromethyl)-4H-quinazoline is FC(F)(F)c1cccc2c1N=C(CSc1ncnc3nc[nH]c13)N(c1ccccc1Cl)C2.
What is the InChIKey of 3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)-8-(trifluoromethyl)-4H-quinazoline?
The InChIKey is JLDKVXYRYNAVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6S/c22-14-6-1-2-7-15(14)31-8-12-4-3-5-13(21(23,24)25)17(12)30-16(31)9-32-20-18-19(27-10-26-18)28-11-29-20/h1-7,10-11H,8-9H2,(H,26,27,28,29).
What are the key properties of 3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)-8-(trifluoromethyl)-4H-quinazoline?
3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)-8-(trifluoromethyl)-4H-quinazoline has a molecular weight of 474.90 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)-8-(trifluoromethyl)-4H-quinazoline is sourced from PubChem (CID 90695602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).