2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropanamide

C15H15F3N8O2S — CID 166565260

IUPAC2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropanamide
SMILESCOc1nc(NC(=O)C(C)(C)Sc2nc(N)nc3nc[nH]c23)ncc1C(F)(F)F
InChIInChI=1S/C15H15F3N8O2S/c1-14(2,29-10-7-8(22-5-21-7)23-12(19)25-10)11(27)26-13-20-4-6(15(16,17)18)9(24-13)28-3/h4-5H,1-3H3,(H,20,24,26,27)(H3,19,21,22,23,25)
InChIKeyMRATWVXLARHWFI-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.26
Rot. Bonds5

About 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropanamide

2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropanamide (PubChem CID 166565260) has the molecular formula C15H15F3N8O2S and a molecular weight of 428.40 g/mol. Its IUPAC name is 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropanamide
PubChem CID166565260
Molecular FormulaC15H15F3N8O2S
Molecular Weight428.40 g/mol
Exact Mass428.10
IUPAC Name2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropanamide
SMILESCOc1nc(NC(=O)C(C)(C)Sc2nc(N)nc3nc[nH]c23)ncc1C(F)(F)F
InChIInChI=1S/C15H15F3N8O2S/c1-14(2,29-10-7-8(22-5-21-7)23-12(19)25-10)11(27)26-13-20-4-6(15(16,17)18)9(24-13)28-3/h4-5H,1-3H3,(H,20,24,26,27)(H3,19,21,22,23,25)
InChIKeyMRATWVXLARHWFI-UHFFFAOYSA-N
XLogP2.26
TPSA144.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.26
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-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropanamide?
The IUPAC name of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropanamide (CID 166565260) is 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropanamide is COc1nc(NC(=O)C(C)(C)Sc2nc(N)nc3nc[nH]c23)ncc1C(F)(F)F.
What is the InChIKey of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropanamide?
The InChIKey is MRATWVXLARHWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N8O2S/c1-14(2,29-10-7-8(22-5-21-7)23-12(19)25-10)11(27)26-13-20-4-6(15(16,17)18)9(24-13)28-3/h4-5H,1-3H3,(H,20,24,26,27)(H3,19,21,22,23,25).
What are the key properties of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropanamide?
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropanamide has a molecular weight of 428.40 g/mol, XLogP of 2.26, 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-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 166565260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).