N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide

C16H20N6OS — CID 94658120

IUPACN-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
SMILESCc1cc([C@@H](C)NC(=O)CN(C)c2ncnc3nc[nH]c23)c(C)s1
InChIInChI=1S/C16H20N6OS/c1-9-5-12(11(3)24-9)10(2)21-13(23)6-22(4)16-14-15(18-7-17-14)19-8-20-16/h5,7-8,10H,6H2,1-4H3,(H,21,23)(H,17,18,19,20)/t10-/m1/s1
InChIKeyMWTBKBPPIYRALT-SNVBAGLBSA-N
MW344.44 g/mol
LogP2.34
Rot. Bonds5

About N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide

N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide (PubChem CID 94658120) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
PubChem CID94658120
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC NameN-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
SMILESCc1cc([C@@H](C)NC(=O)CN(C)c2ncnc3nc[nH]c23)c(C)s1
InChIInChI=1S/C16H20N6OS/c1-9-5-12(11(3)24-9)10(2)21-13(23)6-22(4)16-14-15(18-7-17-14)19-8-20-16/h5,7-8,10H,6H2,1-4H3,(H,21,23)(H,17,18,19,20)/t10-/m1/s1
InChIKeyMWTBKBPPIYRALT-SNVBAGLBSA-N
XLogP2.34
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide?
The IUPAC name of N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide (CID 94658120) is N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide.
What is the SMILES notation for N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide?
The canonical SMILES for N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide is Cc1cc([C@@H](C)NC(=O)CN(C)c2ncnc3nc[nH]c23)c(C)s1.
What is the InChIKey of N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide?
The InChIKey is MWTBKBPPIYRALT-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-9-5-12(11(3)24-9)10(2)21-13(23)6-22(4)16-14-15(18-7-17-14)19-8-20-16/h5,7-8,10H,6H2,1-4H3,(H,21,23)(H,17,18,19,20)/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide?
N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide has a molecular weight of 344.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide is sourced from PubChem (CID 94658120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).