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

C16H20N6OS — CID 97313750

IUPACN-methyl-2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]acetamide
SMILESCc1ccc([C@@H](C)N(C)C(=O)CN(C)c2ncnc3nc[nH]c23)s1
InChIInChI=1S/C16H20N6OS/c1-10-5-6-12(24-10)11(2)22(4)13(23)7-21(3)16-14-15(18-8-17-14)19-9-20-16/h5-6,8-9,11H,7H2,1-4H3,(H,17,18,19,20)/t11-/m1/s1
InChIKeyLUBVHHKDUOJMBK-LLVKDONJSA-N
MW344.44 g/mol
LogP2.38
Rot. Bonds5

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

N-methyl-2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]acetamide (PubChem CID 97313750) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is N-methyl-2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]acetamide
PubChem CID97313750
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC NameN-methyl-2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]acetamide
SMILESCc1ccc([C@@H](C)N(C)C(=O)CN(C)c2ncnc3nc[nH]c23)s1
InChIInChI=1S/C16H20N6OS/c1-10-5-6-12(24-10)11(2)22(4)13(23)7-21(3)16-14-15(18-8-17-14)19-9-20-16/h5-6,8-9,11H,7H2,1-4H3,(H,17,18,19,20)/t11-/m1/s1
InChIKeyLUBVHHKDUOJMBK-LLVKDONJSA-N
XLogP2.38
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]acetamide?
The IUPAC name of N-methyl-2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]acetamide (CID 97313750) is N-methyl-2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]acetamide.
What is the SMILES notation for N-methyl-2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]acetamide?
The canonical SMILES for N-methyl-2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]acetamide is Cc1ccc([C@@H](C)N(C)C(=O)CN(C)c2ncnc3nc[nH]c23)s1.
What is the InChIKey of N-methyl-2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]acetamide?
The InChIKey is LUBVHHKDUOJMBK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-10-5-6-12(24-10)11(2)22(4)13(23)7-21(3)16-14-15(18-8-17-14)19-9-20-16/h5-6,8-9,11H,7H2,1-4H3,(H,17,18,19,20)/t11-/m1/s1.
What are the key properties of N-methyl-2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]acetamide?
N-methyl-2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]acetamide has a molecular weight of 344.44 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]acetamide is sourced from PubChem (CID 97313750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).