2-methyl-2-(propan-2-ylamino)-3-(7H-purin-6-ylsulfanyl)propanamide

C12H18N6OS — CID 62254679

IUPAC2-methyl-2-(propan-2-ylamino)-3-(7H-purin-6-ylsulfanyl)propanamide
SMILESCC(C)NC(C)(CSc1ncnc2nc[nH]c12)C(N)=O
InChIInChI=1S/C12H18N6OS/c1-7(2)18-12(3,11(13)19)4-20-10-8-9(15-5-14-8)16-6-17-10/h5-7,18H,4H2,1-3H3,(H2,13,19)(H,14,15,16,17)
InChIKeyNQHLVFOMWJWVAH-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.69
Rot. Bonds6

About 2-methyl-2-(propan-2-ylamino)-3-(7H-purin-6-ylsulfanyl)propanamide

2-methyl-2-(propan-2-ylamino)-3-(7H-purin-6-ylsulfanyl)propanamide (PubChem CID 62254679) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-methyl-2-(propan-2-ylamino)-3-(7H-purin-6-ylsulfanyl)propanamide.

Molecular Properties

Compound Name2-methyl-2-(propan-2-ylamino)-3-(7H-purin-6-ylsulfanyl)propanamide
PubChem CID62254679
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name2-methyl-2-(propan-2-ylamino)-3-(7H-purin-6-ylsulfanyl)propanamide
SMILESCC(C)NC(C)(CSc1ncnc2nc[nH]c12)C(N)=O
InChIInChI=1S/C12H18N6OS/c1-7(2)18-12(3,11(13)19)4-20-10-8-9(15-5-14-8)16-6-17-10/h5-7,18H,4H2,1-3H3,(H2,13,19)(H,14,15,16,17)
InChIKeyNQHLVFOMWJWVAH-UHFFFAOYSA-N
XLogP0.69
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid
CID 62255768
2-amino-2-methyl-6-(7H-purin-6-ylsulfanyl)hexanamide
CID 62254165
ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate
CID 55053300
methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate
CID 64703508
2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid
CID 62253999
methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate
CID 62254340
2-cyclopropyl-2-(methylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid
CID 63919657
2-methyl-4-(7H-purin-6-ylsulfanyl)butan-2-ol
CID 79359571
2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
CID 21122775
diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
CID 134066807
N,3,3-trimethyl-1-(7H-purin-6-ylsulfanyl)butan-2-amine
CID 64635042
2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid
CID 63920054

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(propan-2-ylamino)-3-(7H-purin-6-ylsulfanyl)propanamide?
The IUPAC name of 2-methyl-2-(propan-2-ylamino)-3-(7H-purin-6-ylsulfanyl)propanamide (CID 62254679) is 2-methyl-2-(propan-2-ylamino)-3-(7H-purin-6-ylsulfanyl)propanamide.
What is the SMILES notation for 2-methyl-2-(propan-2-ylamino)-3-(7H-purin-6-ylsulfanyl)propanamide?
The canonical SMILES for 2-methyl-2-(propan-2-ylamino)-3-(7H-purin-6-ylsulfanyl)propanamide is CC(C)NC(C)(CSc1ncnc2nc[nH]c12)C(N)=O.
What is the InChIKey of 2-methyl-2-(propan-2-ylamino)-3-(7H-purin-6-ylsulfanyl)propanamide?
The InChIKey is NQHLVFOMWJWVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS/c1-7(2)18-12(3,11(13)19)4-20-10-8-9(15-5-14-8)16-6-17-10/h5-7,18H,4H2,1-3H3,(H2,13,19)(H,14,15,16,17).
What are the key properties of 2-methyl-2-(propan-2-ylamino)-3-(7H-purin-6-ylsulfanyl)propanamide?
2-methyl-2-(propan-2-ylamino)-3-(7H-purin-6-ylsulfanyl)propanamide has a molecular weight of 294.38 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propan-2-ylamino)-3-(7H-purin-6-ylsulfanyl)propanamide is sourced from PubChem (CID 62254679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).