N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidin-4-amine

C17H23N7S — CID 72848763

IUPACN-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidin-4-amine
SMILESCc1ncsc1CCN(C)C1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C17H23N7S/c1-12-14(25-11-22-12)5-6-23(2)13-3-7-24(8-4-13)17-15-16(19-9-18-15)20-10-21-17/h9-11,13H,3-8H2,1-2H3,(H,18,19,20,21)
InChIKeyGHHOLOAHHOSTGM-UHFFFAOYSA-N
MW357.49 g/mol
LogP2.26
Rot. Bonds5

About N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidin-4-amine

N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidin-4-amine (PubChem CID 72848763) has the molecular formula C17H23N7S and a molecular weight of 357.49 g/mol. Its IUPAC name is N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidin-4-amine
PubChem CID72848763
Molecular FormulaC17H23N7S
Molecular Weight357.49 g/mol
Exact Mass357.17
IUPAC NameN-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidin-4-amine
SMILESCc1ncsc1CCN(C)C1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C17H23N7S/c1-12-14(25-11-22-12)5-6-23(2)13-3-7-24(8-4-13)17-15-16(19-9-18-15)20-10-21-17/h9-11,13H,3-8H2,1-2H3,(H,18,19,20,21)
InChIKeyGHHOLOAHHOSTGM-UHFFFAOYSA-N
XLogP2.26
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidin-4-amine?
The IUPAC name of N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidin-4-amine (CID 72848763) is N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidin-4-amine.
What is the SMILES notation for N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidin-4-amine?
The canonical SMILES for N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidin-4-amine is Cc1ncsc1CCN(C)C1CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidin-4-amine?
The InChIKey is GHHOLOAHHOSTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7S/c1-12-14(25-11-22-12)5-6-23(2)13-3-7-24(8-4-13)17-15-16(19-9-18-15)20-10-21-17/h9-11,13H,3-8H2,1-2H3,(H,18,19,20,21).
What are the key properties of N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidin-4-amine?
N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidin-4-amine has a molecular weight of 357.49 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidin-4-amine is sourced from PubChem (CID 72848763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).