2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]acetamide

C17H22N6OS — CID 52520731

IUPAC2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]acetamide
SMILESCC(C)C[C@@H](NC(=O)CN(C)c1ncnc2nc[nH]c12)c1cccs1
InChIInChI=1S/C17H22N6OS/c1-11(2)7-12(13-5-4-6-25-13)22-14(24)8-23(3)17-15-16(19-9-18-15)20-10-21-17/h4-6,9-12H,7-8H2,1-3H3,(H,22,24)(H,18,19,20,21)/t12-/m1/s1
InChIKeyKKWKXGKOLNFOCD-GFCCVEGCSA-N
MW358.47 g/mol
LogP2.75
Rot. Bonds7

About 2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]acetamide

2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]acetamide (PubChem CID 52520731) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]acetamide.

Molecular Properties

Compound Name2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]acetamide
PubChem CID52520731
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
IUPAC Name2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]acetamide
SMILESCC(C)C[C@@H](NC(=O)CN(C)c1ncnc2nc[nH]c12)c1cccs1
InChIInChI=1S/C17H22N6OS/c1-11(2)7-12(13-5-4-6-25-13)22-14(24)8-23(3)17-15-16(19-9-18-15)20-10-21-17/h4-6,9-12H,7-8H2,1-3H3,(H,22,24)(H,18,19,20,21)/t12-/m1/s1
InChIKeyKKWKXGKOLNFOCD-GFCCVEGCSA-N
XLogP2.75
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[methyl(7H-purin-6-yl)amino]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 94078674
N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 94658120
N-(2,6-difluorophenyl)-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 154748178
N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 97313739
N-(2-amino-2-ethylbutyl)-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 119643710
2-[methyl(7H-purin-6-yl)amino]-N-(5-methyl-2-pyridinyl)acetamide
CID 167835478
3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid
CID 119362648
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 75479759
N-[2-(3-fluorophenoxy)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 75479593
N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 124627986
N-(3-methyl-1-thiophen-2-ylbutyl)-3-pyrazol-1-ylpropanamide
CID 86822216
2-[2-[[(1R)-3-methyl-1-thiophen-2-ylbutyl]amino]-2-oxoethyl]sulfanylacetamide
CID 95596104

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]acetamide?
The IUPAC name of 2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]acetamide (CID 52520731) is 2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]acetamide.
What is the SMILES notation for 2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]acetamide?
The canonical SMILES for 2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]acetamide is CC(C)C[C@@H](NC(=O)CN(C)c1ncnc2nc[nH]c12)c1cccs1.
What is the InChIKey of 2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]acetamide?
The InChIKey is KKWKXGKOLNFOCD-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-11(2)7-12(13-5-4-6-25-13)22-14(24)8-23(3)17-15-16(19-9-18-15)20-10-21-17/h4-6,9-12H,7-8H2,1-3H3,(H,22,24)(H,18,19,20,21)/t12-/m1/s1.
What are the key properties of 2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]acetamide?
2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]acetamide has a molecular weight of 358.47 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]acetamide is sourced from PubChem (CID 52520731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).