2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one

C18H17N7OS — CID 10156577

IUPAC2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one
SMILESCc1cccc2nc(CSc3nc(N)nc4nc[nH]c34)n(C3CC3)c(=O)c12
InChIInChI=1S/C18H17N7OS/c1-9-3-2-4-11-13(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/h2-4,8,10H,5-7H2,1H3,(H3,19,20,21,23,24)
InChIKeyWHWWGZDJBLYHFI-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.58
Rot. Bonds4

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

2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one (PubChem CID 10156577) has the molecular formula C18H17N7OS and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one
PubChem CID10156577
Molecular FormulaC18H17N7OS
Molecular Weight379.45 g/mol
Exact Mass379.12
IUPAC Name2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one
SMILESCc1cccc2nc(CSc3nc(N)nc4nc[nH]c34)n(C3CC3)c(=O)c12
InChIInChI=1S/C18H17N7OS/c1-9-3-2-4-11-13(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/h2-4,8,10H,5-7H2,1H3,(H3,19,20,21,23,24)
InChIKeyWHWWGZDJBLYHFI-UHFFFAOYSA-N
XLogP2.58
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.58
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-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one?
The IUPAC name of 2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one (CID 10156577) is 2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one.
What is the SMILES notation for 2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one?
The canonical SMILES for 2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one is Cc1cccc2nc(CSc3nc(N)nc4nc[nH]c34)n(C3CC3)c(=O)c12.
What is the InChIKey of 2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one?
The InChIKey is WHWWGZDJBLYHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7OS/c1-9-3-2-4-11-13(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/h2-4,8,10H,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?
2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one has a molecular weight of 379.45 g/mol, XLogP of 2.58, 4 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-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one is sourced from PubChem (CID 10156577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).