(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide

C14H13F3N8OS — CID 166565257

IUPAC(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide
SMILESCC[C@H](Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H13F3N8OS/c1-2-6(27-11-8-9(21-5-20-8)23-12(18)25-11)10(26)24-13-19-4-3-7(22-13)14(15,16)17/h3-6H,2H2,1H3,(H,19,22,24,26)(H3,18,20,21,23,25)/t6-/m0/s1
InChIKeyIEILVXKOHXEFCG-LURJTMIESA-N
MW398.37 g/mol
LogP2.25
Rot. Bonds5

About (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide

(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide (PubChem CID 166565257) has the molecular formula C14H13F3N8OS and a molecular weight of 398.37 g/mol. Its IUPAC name is (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide
PubChem CID166565257
Molecular FormulaC14H13F3N8OS
Molecular Weight398.37 g/mol
Exact Mass398.09
IUPAC Name(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide
SMILESCC[C@H](Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H13F3N8OS/c1-2-6(27-11-8-9(21-5-20-8)23-12(18)25-11)10(26)24-13-19-4-3-7(22-13)14(15,16)17/h3-6H,2H2,1H3,(H,19,22,24,26)(H3,18,20,21,23,25)/t6-/m0/s1
InChIKeyIEILVXKOHXEFCG-LURJTMIESA-N
XLogP2.25
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide
CID 167288382
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide
CID 167287924
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide
CID 167288380
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide
CID 167288881
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide
CID 166565091
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 166565231
2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid
CID 167288438
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide
CID 166565085
2-amino-N-(6-chloro-7H-purin-2-yl)butanamide
CID 114052303
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide
CID 167288389
1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one
CID 3336308
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide
CID 166565114

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide?
The IUPAC name of (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide (CID 166565257) is (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide?
The canonical SMILES for (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide is CC[C@H](Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide?
The InChIKey is IEILVXKOHXEFCG-LURJTMIESA-N. The full InChI is InChI=1S/C14H13F3N8OS/c1-2-6(27-11-8-9(21-5-20-8)23-12(18)25-11)10(26)24-13-19-4-3-7(22-13)14(15,16)17/h3-6H,2H2,1H3,(H,19,22,24,26)(H3,18,20,21,23,25)/t6-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide?
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide has a molecular weight of 398.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide is sourced from PubChem (CID 166565257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).