2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide

C14H16N8O2S — CID 166565085

IUPAC2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide
SMILESCOc1ccnc(NC(=O)C(C)(C)Sc2nc(N)nc3nc[nH]c23)n1
InChIInChI=1S/C14H16N8O2S/c1-14(2,11(23)22-13-16-5-4-7(19-13)24-3)25-10-8-9(18-6-17-8)20-12(15)21-10/h4-6H,1-3H3,(H,16,19,22,23)(H3,15,17,18,20,21)
InChIKeyKHVHQOLEZFZXLA-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.24
Rot. Bonds5

About 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide

2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide (PubChem CID 166565085) has the molecular formula C14H16N8O2S and a molecular weight of 360.40 g/mol. Its IUPAC name is 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide
PubChem CID166565085
Molecular FormulaC14H16N8O2S
Molecular Weight360.40 g/mol
Exact Mass360.11
IUPAC Name2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide
SMILESCOc1ccnc(NC(=O)C(C)(C)Sc2nc(N)nc3nc[nH]c23)n1
InChIInChI=1S/C14H16N8O2S/c1-14(2,11(23)22-13-16-5-4-7(19-13)24-3)25-10-8-9(18-6-17-8)20-12(15)21-10/h4-6H,1-3H3,(H,16,19,22,23)(H3,15,17,18,20,21)
InChIKeyKHVHQOLEZFZXLA-UHFFFAOYSA-N
XLogP1.24
TPSA144.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide?
The IUPAC name of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide (CID 166565085) is 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide.
What is the SMILES notation for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide?
The canonical SMILES for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide is COc1ccnc(NC(=O)C(C)(C)Sc2nc(N)nc3nc[nH]c23)n1.
What is the InChIKey of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide?
The InChIKey is KHVHQOLEZFZXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N8O2S/c1-14(2,11(23)22-13-16-5-4-7(19-13)24-3)25-10-8-9(18-6-17-8)20-12(15)21-10/h4-6H,1-3H3,(H,16,19,22,23)(H3,15,17,18,20,21).
What are the key properties of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide?
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide has a molecular weight of 360.40 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide is sourced from PubChem (CID 166565085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).