2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one;3-(cyclopropylmethyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

C37H35N13O2S2 — CID 67530926

IUPAC2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one;3-(cyclopropylmethyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESCc1cccc2nc(CSc3nc(N)nc4nc[nH]c34)n(C3CC3)c(=O)c12.Cc1cccc2nc(CSc3ncnc4nc[nH]c34)n(CC3CC3)c(=O)c12
InChIInChI=1S/C19H18N6OS.C18H17N7OS/c1-11-3-2-4-13-15(11)19(26)25(7-12-5-6-12)14(24-13)8-27-18-16-17(21-9-20-16)22-10-23-18;1-9-3-2-4-11-13(9)17(26)25(10-5-6-10)12(22-11)7-27-16-14-15(21-8-20-14)23-18(19)24-16/h2-4,9-10,12H,5-8H2,1H3,(H,20,21,22,23);2-4,8,10H,5-7H2,1H3,(H3,19,20,21,23,24)
InChIKeySFOMJXIJGXYILX-UHFFFAOYSA-N
MW757.91 g/mol
LogP5.65
Rot. Bonds9

About 2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one;3-(cyclopropylmethyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one;3-(cyclopropylmethyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (PubChem CID 67530926) has the molecular formula C37H35N13O2S2 and a molecular weight of 757.91 g/mol. Its IUPAC name is 2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one;3-(cyclopropylmethyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one;3-(cyclopropylmethyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
PubChem CID67530926
Molecular FormulaC37H35N13O2S2
Molecular Weight757.91 g/mol
Exact Mass757.25
IUPAC Name2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one;3-(cyclopropylmethyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESCc1cccc2nc(CSc3nc(N)nc4nc[nH]c34)n(C3CC3)c(=O)c12.Cc1cccc2nc(CSc3ncnc4nc[nH]c34)n(CC3CC3)c(=O)c12
InChIInChI=1S/C19H18N6OS.C18H17N7OS/c1-11-3-2-4-13-15(11)19(26)25(7-12-5-6-12)14(24-13)8-27-18-16-17(21-9-20-16)22-10-23-18;1-9-3-2-4-11-13(9)17(26)25(10-5-6-10)12(22-11)7-27-16-14-15(21-8-20-14)23-18(19)24-16/h2-4,9-10,12H,5-8H2,1H3,(H,20,21,22,23);2-4,8,10H,5-7H2,1H3,(H3,19,20,21,23,24)
InChIKeySFOMJXIJGXYILX-UHFFFAOYSA-N
XLogP5.65
TPSA204.72 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.91
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one;3-(cyclopropylmethyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one;3-(cyclopropylmethyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The IUPAC name of 2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one;3-(cyclopropylmethyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (CID 67530926) is 2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one;3-(cyclopropylmethyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one;3-(cyclopropylmethyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one;3-(cyclopropylmethyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is Cc1cccc2nc(CSc3nc(N)nc4nc[nH]c34)n(C3CC3)c(=O)c12.Cc1cccc2nc(CSc3ncnc4nc[nH]c34)n(CC3CC3)c(=O)c12.
What is the InChIKey of 2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one;3-(cyclopropylmethyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The InChIKey is SFOMJXIJGXYILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS.C18H17N7OS/c1-11-3-2-4-13-15(11)19(26)25(7-12-5-6-12)14(24-13)8-27-18-16-17(21-9-20-16)22-10-23-18;1-9-3-2-4-11-13(9)17(26)25(10-5-6-10)12(22-11)7-27-16-14-15(21-8-20-14)23-18(19)24-16/h2-4,9-10,12H,5-8H2,1H3,(H,20,21,22,23);2-4,8,10H,5-7H2,1H3,(H3,19,20,21,23,24).
What are the key properties of 2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one;3-(cyclopropylmethyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one;3-(cyclopropylmethyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one has a molecular weight of 757.91 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one;3-(cyclopropylmethyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is sourced from PubChem (CID 67530926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).