2-[(2-amino-7H-purin-8-yl)sulfanylmethyl]-3-(cyclopropylmethyl)-5-methylquinazolin-4-one

C19H19N7OS — CID 90913790

IUPAC2-[(2-amino-7H-purin-8-yl)sulfanylmethyl]-3-(cyclopropylmethyl)-5-methylquinazolin-4-one
SMILESCc1cccc2nc(CSc3nc4nc(N)ncc4[nH]3)n(CC3CC3)c(=O)c12
InChIInChI=1S/C19H19N7OS/c1-10-3-2-4-12-15(10)17(27)26(8-11-5-6-11)14(22-12)9-28-19-23-13-7-21-18(20)24-16(13)25-19/h2-4,7,11H,5-6,8-9H2,1H3,(H3,20,21,23,24,25)
InChIKeyQWDDUPZRZJXCRJ-UHFFFAOYSA-N
MW393.48 g/mol
LogP2.66
Rot. Bonds5

About 2-[(2-amino-7H-purin-8-yl)sulfanylmethyl]-3-(cyclopropylmethyl)-5-methylquinazolin-4-one

2-[(2-amino-7H-purin-8-yl)sulfanylmethyl]-3-(cyclopropylmethyl)-5-methylquinazolin-4-one (PubChem CID 90913790) has the molecular formula C19H19N7OS and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-[(2-amino-7H-purin-8-yl)sulfanylmethyl]-3-(cyclopropylmethyl)-5-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2-amino-7H-purin-8-yl)sulfanylmethyl]-3-(cyclopropylmethyl)-5-methylquinazolin-4-one
PubChem CID90913790
Molecular FormulaC19H19N7OS
Molecular Weight393.48 g/mol
Exact Mass393.14
IUPAC Name2-[(2-amino-7H-purin-8-yl)sulfanylmethyl]-3-(cyclopropylmethyl)-5-methylquinazolin-4-one
SMILESCc1cccc2nc(CSc3nc4nc(N)ncc4[nH]3)n(CC3CC3)c(=O)c12
InChIInChI=1S/C19H19N7OS/c1-10-3-2-4-12-15(10)17(27)26(8-11-5-6-11)14(22-12)9-28-19-23-13-7-21-18(20)24-16(13)25-19/h2-4,7,11H,5-6,8-9H2,1H3,(H3,20,21,23,24,25)
InChIKeyQWDDUPZRZJXCRJ-UHFFFAOYSA-N
XLogP2.66
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-7H-purin-8-yl)sulfanylmethyl]-3-(cyclopropylmethyl)-5-methylquinazolin-4-one?
The IUPAC name of 2-[(2-amino-7H-purin-8-yl)sulfanylmethyl]-3-(cyclopropylmethyl)-5-methylquinazolin-4-one (CID 90913790) is 2-[(2-amino-7H-purin-8-yl)sulfanylmethyl]-3-(cyclopropylmethyl)-5-methylquinazolin-4-one.
What is the SMILES notation for 2-[(2-amino-7H-purin-8-yl)sulfanylmethyl]-3-(cyclopropylmethyl)-5-methylquinazolin-4-one?
The canonical SMILES for 2-[(2-amino-7H-purin-8-yl)sulfanylmethyl]-3-(cyclopropylmethyl)-5-methylquinazolin-4-one is Cc1cccc2nc(CSc3nc4nc(N)ncc4[nH]3)n(CC3CC3)c(=O)c12.
What is the InChIKey of 2-[(2-amino-7H-purin-8-yl)sulfanylmethyl]-3-(cyclopropylmethyl)-5-methylquinazolin-4-one?
The InChIKey is QWDDUPZRZJXCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7OS/c1-10-3-2-4-12-15(10)17(27)26(8-11-5-6-11)14(22-12)9-28-19-23-13-7-21-18(20)24-16(13)25-19/h2-4,7,11H,5-6,8-9H2,1H3,(H3,20,21,23,24,25).
What are the key properties of 2-[(2-amino-7H-purin-8-yl)sulfanylmethyl]-3-(cyclopropylmethyl)-5-methylquinazolin-4-one?
2-[(2-amino-7H-purin-8-yl)sulfanylmethyl]-3-(cyclopropylmethyl)-5-methylquinazolin-4-one has a molecular weight of 393.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-7H-purin-8-yl)sulfanylmethyl]-3-(cyclopropylmethyl)-5-methylquinazolin-4-one is sourced from PubChem (CID 90913790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).