5-methyl-3-(2-methylphenyl)-2-[(2-methylsulfanyl-7H-purin-6-yl)sulfanylmethyl]quinazolin-4-one;5-methyl-3-(2-methylphenyl)-2-[(2-oxo-3,7-dihydropurin-6-yl)sulfanylmethyl]quinazolin-4-one

C45H38N12O3S3 — CID 70007965

IUPAC5-methyl-3-(2-methylphenyl)-2-[(2-methylsulfanyl-7H-purin-6-yl)sulfanylmethyl]quinazolin-4-one;5-methyl-3-(2-methylphenyl)-2-[(2-oxo-3,7-dihydropurin-6-yl)sulfanylmethyl]quinazolin-4-one
SMILESCSc1nc(SCc2nc3cccc(C)c3c(=O)n2-c2ccccc2C)c2[nH]cnc2n1.Cc1ccccc1-n1c(CSc2nc(=O)[nH]c3nc[nH]c23)nc2cccc(C)c2c1=O
InChIInChI=1S/C23H20N6OS2.C22H18N6O2S/c1-13-7-4-5-10-16(13)29-17(26-15-9-6-8-14(2)18(15)22(29)30)11-32-21-19-20(25-12-24-19)27-23(28-21)31-3;1-12-6-3-4-9-15(12)28-16(25-14-8-5-7-13(2)17(14)21(28)29)10-31-20-18-19(24-11-23-18)26-22(30)27-20/h4-10,12H,11H2,1-3H3,(H,24,25,27,28);3-9,11H,10H2,1-2H3,(H2,23,24,26,27,30)
InChIKeyAWMCHCWIQZRYBY-UHFFFAOYSA-N
MW891.08 g/mol
LogP7.94
Rot. Bonds9

About 5-methyl-3-(2-methylphenyl)-2-[(2-methylsulfanyl-7H-purin-6-yl)sulfanylmethyl]quinazolin-4-one;5-methyl-3-(2-methylphenyl)-2-[(2-oxo-3,7-dihydropurin-6-yl)sulfanylmethyl]quinazolin-4-one

5-methyl-3-(2-methylphenyl)-2-[(2-methylsulfanyl-7H-purin-6-yl)sulfanylmethyl]quinazolin-4-one;5-methyl-3-(2-methylphenyl)-2-[(2-oxo-3,7-dihydropurin-6-yl)sulfanylmethyl]quinazolin-4-one (PubChem CID 70007965) has the molecular formula C45H38N12O3S3 and a molecular weight of 891.08 g/mol. Its IUPAC name is 5-methyl-3-(2-methylphenyl)-2-[(2-methylsulfanyl-7H-purin-6-yl)sulfanylmethyl]quinazolin-4-one;5-methyl-3-(2-methylphenyl)-2-[(2-oxo-3,7-dihydropurin-6-yl)sulfanylmethyl]quinazolin-4-one.

Molecular Properties

Compound Name5-methyl-3-(2-methylphenyl)-2-[(2-methylsulfanyl-7H-purin-6-yl)sulfanylmethyl]quinazolin-4-one;5-methyl-3-(2-methylphenyl)-2-[(2-oxo-3,7-dihydropurin-6-yl)sulfanylmethyl]quinazolin-4-one
PubChem CID70007965
Molecular FormulaC45H38N12O3S3
Molecular Weight891.08 g/mol
Exact Mass890.24
IUPAC Name5-methyl-3-(2-methylphenyl)-2-[(2-methylsulfanyl-7H-purin-6-yl)sulfanylmethyl]quinazolin-4-one;5-methyl-3-(2-methylphenyl)-2-[(2-oxo-3,7-dihydropurin-6-yl)sulfanylmethyl]quinazolin-4-one
SMILESCSc1nc(SCc2nc3cccc(C)c3c(=O)n2-c2ccccc2C)c2[nH]cnc2n1.Cc1ccccc1-n1c(CSc2nc(=O)[nH]c3nc[nH]c23)nc2cccc(C)c2c1=O
InChIInChI=1S/C23H20N6OS2.C22H18N6O2S/c1-13-7-4-5-10-16(13)29-17(26-15-9-6-8-14(2)18(15)22(29)30)11-32-21-19-20(25-12-24-19)27-23(28-21)31-3;1-12-6-3-4-9-15(12)28-16(25-14-8-5-7-13(2)17(14)21(28)29)10-31-20-18-19(24-11-23-18)26-22(30)27-20/h4-10,12H,11H2,1-3H3,(H,24,25,27,28);3-9,11H,10H2,1-2H3,(H2,23,24,26,27,30)
InChIKeyAWMCHCWIQZRYBY-UHFFFAOYSA-N
XLogP7.94
TPSA198.67 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.08
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 5-methyl-3-(2-methylphenyl)-2-[(2-methylsulfanyl-7H-purin-6-yl)sulfanylmethyl]quinazolin-4-one;5-methyl-3-(2-methylphenyl)-2-[(2-oxo-3,7-dihydropurin-6-yl)sulfanylmethyl]quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methylphenyl)-2-[(2-methylsulfanyl-7H-purin-6-yl)sulfanylmethyl]quinazolin-4-one;5-methyl-3-(2-methylphenyl)-2-[(2-oxo-3,7-dihydropurin-6-yl)sulfanylmethyl]quinazolin-4-one?
The IUPAC name of 5-methyl-3-(2-methylphenyl)-2-[(2-methylsulfanyl-7H-purin-6-yl)sulfanylmethyl]quinazolin-4-one;5-methyl-3-(2-methylphenyl)-2-[(2-oxo-3,7-dihydropurin-6-yl)sulfanylmethyl]quinazolin-4-one (CID 70007965) is 5-methyl-3-(2-methylphenyl)-2-[(2-methylsulfanyl-7H-purin-6-yl)sulfanylmethyl]quinazolin-4-one;5-methyl-3-(2-methylphenyl)-2-[(2-oxo-3,7-dihydropurin-6-yl)sulfanylmethyl]quinazolin-4-one.
What is the SMILES notation for 5-methyl-3-(2-methylphenyl)-2-[(2-methylsulfanyl-7H-purin-6-yl)sulfanylmethyl]quinazolin-4-one;5-methyl-3-(2-methylphenyl)-2-[(2-oxo-3,7-dihydropurin-6-yl)sulfanylmethyl]quinazolin-4-one?
The canonical SMILES for 5-methyl-3-(2-methylphenyl)-2-[(2-methylsulfanyl-7H-purin-6-yl)sulfanylmethyl]quinazolin-4-one;5-methyl-3-(2-methylphenyl)-2-[(2-oxo-3,7-dihydropurin-6-yl)sulfanylmethyl]quinazolin-4-one is CSc1nc(SCc2nc3cccc(C)c3c(=O)n2-c2ccccc2C)c2[nH]cnc2n1.Cc1ccccc1-n1c(CSc2nc(=O)[nH]c3nc[nH]c23)nc2cccc(C)c2c1=O.
What is the InChIKey of 5-methyl-3-(2-methylphenyl)-2-[(2-methylsulfanyl-7H-purin-6-yl)sulfanylmethyl]quinazolin-4-one;5-methyl-3-(2-methylphenyl)-2-[(2-oxo-3,7-dihydropurin-6-yl)sulfanylmethyl]quinazolin-4-one?
The InChIKey is AWMCHCWIQZRYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6OS2.C22H18N6O2S/c1-13-7-4-5-10-16(13)29-17(26-15-9-6-8-14(2)18(15)22(29)30)11-32-21-19-20(25-12-24-19)27-23(28-21)31-3;1-12-6-3-4-9-15(12)28-16(25-14-8-5-7-13(2)17(14)21(28)29)10-31-20-18-19(24-11-23-18)26-22(30)27-20/h4-10,12H,11H2,1-3H3,(H,24,25,27,28);3-9,11H,10H2,1-2H3,(H2,23,24,26,27,30).
What are the key properties of 5-methyl-3-(2-methylphenyl)-2-[(2-methylsulfanyl-7H-purin-6-yl)sulfanylmethyl]quinazolin-4-one;5-methyl-3-(2-methylphenyl)-2-[(2-oxo-3,7-dihydropurin-6-yl)sulfanylmethyl]quinazolin-4-one?
5-methyl-3-(2-methylphenyl)-2-[(2-methylsulfanyl-7H-purin-6-yl)sulfanylmethyl]quinazolin-4-one;5-methyl-3-(2-methylphenyl)-2-[(2-oxo-3,7-dihydropurin-6-yl)sulfanylmethyl]quinazolin-4-one has a molecular weight of 891.08 g/mol, XLogP of 7.94, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylphenyl)-2-[(2-methylsulfanyl-7H-purin-6-yl)sulfanylmethyl]quinazolin-4-one;5-methyl-3-(2-methylphenyl)-2-[(2-oxo-3,7-dihydropurin-6-yl)sulfanylmethyl]quinazolin-4-one is sourced from PubChem (CID 70007965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).