2-[(6-amino-7H-purin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide

C11H10N8OS — CID 3385348

IUPAC2-[(6-amino-7H-purin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
SMILESNc1nc(SCC(=O)Nc2ncccn2)nc2nc[nH]c12
InChIInChI=1S/C11H10N8OS/c12-8-7-9(16-5-15-7)19-11(18-8)21-4-6(20)17-10-13-2-1-3-14-10/h1-3,5H,4H2,(H,13,14,17,20)(H3,12,15,16,18,19)
InChIKeyMFHIORLTERCBNH-UHFFFAOYSA-N
MW302.32 g/mol
LogP0.46
Rot. Bonds4

About 2-[(6-amino-7H-purin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide

2-[(6-amino-7H-purin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide (PubChem CID 3385348) has the molecular formula C11H10N8OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-[(6-amino-7H-purin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide.

Molecular Properties

Compound Name2-[(6-amino-7H-purin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
PubChem CID3385348
Molecular FormulaC11H10N8OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name2-[(6-amino-7H-purin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
SMILESNc1nc(SCC(=O)Nc2ncccn2)nc2nc[nH]c12
InChIInChI=1S/C11H10N8OS/c12-8-7-9(16-5-15-7)19-11(18-8)21-4-6(20)17-10-13-2-1-3-14-10/h1-3,5H,4H2,(H,13,14,17,20)(H3,12,15,16,18,19)
InChIKeyMFHIORLTERCBNH-UHFFFAOYSA-N
XLogP0.46
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-7H-purin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The IUPAC name of 2-[(6-amino-7H-purin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide (CID 3385348) is 2-[(6-amino-7H-purin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide.
What is the SMILES notation for 2-[(6-amino-7H-purin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The canonical SMILES for 2-[(6-amino-7H-purin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide is Nc1nc(SCC(=O)Nc2ncccn2)nc2nc[nH]c12.
What is the InChIKey of 2-[(6-amino-7H-purin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The InChIKey is MFHIORLTERCBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N8OS/c12-8-7-9(16-5-15-7)19-11(18-8)21-4-6(20)17-10-13-2-1-3-14-10/h1-3,5H,4H2,(H,13,14,17,20)(H3,12,15,16,18,19).
What are the key properties of 2-[(6-amino-7H-purin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
2-[(6-amino-7H-purin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide has a molecular weight of 302.32 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-7H-purin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide is sourced from PubChem (CID 3385348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).