(2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide

C14H17N7OS — CID 124566871

IUPAC(2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide
SMILESCC(C)n1nccc1NC(=O)[C@H](C)Sc1ncnc2nc[nH]c12
InChIInChI=1S/C14H17N7OS/c1-8(2)21-10(4-5-19-21)20-13(22)9(3)23-14-11-12(16-6-15-11)17-7-18-14/h4-9H,1-3H3,(H,20,22)(H,15,16,17,18)/t9-/m0/s1
InChIKeyLYIYZQHGSKYBEI-VIFPVBQESA-N
MW331.41 g/mol
LogP2.25
Rot. Bonds5

About (2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide

(2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide (PubChem CID 124566871) has the molecular formula C14H17N7OS and a molecular weight of 331.41 g/mol. Its IUPAC name is (2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide
PubChem CID124566871
Molecular FormulaC14H17N7OS
Molecular Weight331.41 g/mol
Exact Mass331.12
IUPAC Name(2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide
SMILESCC(C)n1nccc1NC(=O)[C@H](C)Sc1ncnc2nc[nH]c12
InChIInChI=1S/C14H17N7OS/c1-8(2)21-10(4-5-19-21)20-13(22)9(3)23-14-11-12(16-6-15-11)17-7-18-14/h4-9H,1-3H3,(H,20,22)(H,15,16,17,18)/t9-/m0/s1
InChIKeyLYIYZQHGSKYBEI-VIFPVBQESA-N
XLogP2.25
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 23101869
(2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 41063647
(2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 40900661
(2R)-N-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 40900081
(2R)-2-(7H-purin-6-ylsulfanyl)propanoate
CID 7644850
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7553492
(2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886161
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 9453544
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 46583643
(2R)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 8633747
diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
CID 134066807
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7756270

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide (CID 124566871) is (2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide is CC(C)n1nccc1NC(=O)[C@H](C)Sc1ncnc2nc[nH]c12.
What is the InChIKey of (2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide?
The InChIKey is LYIYZQHGSKYBEI-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17N7OS/c1-8(2)21-10(4-5-19-21)20-13(22)9(3)23-14-11-12(16-6-15-11)17-7-18-14/h4-9H,1-3H3,(H,20,22)(H,15,16,17,18)/t9-/m0/s1.
What are the key properties of (2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide?
(2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide has a molecular weight of 331.41 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide is sourced from PubChem (CID 124566871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).