1-(7H-purin-6-yl)-N-(2-pyrrolidin-1-ylsulfonylethyl)piperidin-4-amine

C16H25N7O2S — CID 72890814

IUPAC1-(7H-purin-6-yl)-N-(2-pyrrolidin-1-ylsulfonylethyl)piperidin-4-amine
SMILESO=S(=O)(CCNC1CCN(c2ncnc3nc[nH]c23)CC1)N1CCCC1
InChIInChI=1S/C16H25N7O2S/c24-26(25,23-6-1-2-7-23)10-5-17-13-3-8-22(9-4-13)16-14-15(19-11-18-14)20-12-21-16/h11-13,17H,1-10H2,(H,18,19,20,21)
InChIKeyABNMNGGBBATLOU-UHFFFAOYSA-N
MW379.49 g/mol
LogP0.34
Rot. Bonds6

About 1-(7H-purin-6-yl)-N-(2-pyrrolidin-1-ylsulfonylethyl)piperidin-4-amine

1-(7H-purin-6-yl)-N-(2-pyrrolidin-1-ylsulfonylethyl)piperidin-4-amine (PubChem CID 72890814) has the molecular formula C16H25N7O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-(7H-purin-6-yl)-N-(2-pyrrolidin-1-ylsulfonylethyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(7H-purin-6-yl)-N-(2-pyrrolidin-1-ylsulfonylethyl)piperidin-4-amine
PubChem CID72890814
Molecular FormulaC16H25N7O2S
Molecular Weight379.49 g/mol
Exact Mass379.18
IUPAC Name1-(7H-purin-6-yl)-N-(2-pyrrolidin-1-ylsulfonylethyl)piperidin-4-amine
SMILESO=S(=O)(CCNC1CCN(c2ncnc3nc[nH]c23)CC1)N1CCCC1
InChIInChI=1S/C16H25N7O2S/c24-26(25,23-6-1-2-7-23)10-5-17-13-3-8-22(9-4-13)16-14-15(19-11-18-14)20-12-21-16/h11-13,17H,1-10H2,(H,18,19,20,21)
InChIKeyABNMNGGBBATLOU-UHFFFAOYSA-N
XLogP0.34
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(7H-purin-6-yl)-N-(2-pyrrolidin-1-ylsulfonylethyl)piperidin-4-amine?
The IUPAC name of 1-(7H-purin-6-yl)-N-(2-pyrrolidin-1-ylsulfonylethyl)piperidin-4-amine (CID 72890814) is 1-(7H-purin-6-yl)-N-(2-pyrrolidin-1-ylsulfonylethyl)piperidin-4-amine.
What is the SMILES notation for 1-(7H-purin-6-yl)-N-(2-pyrrolidin-1-ylsulfonylethyl)piperidin-4-amine?
The canonical SMILES for 1-(7H-purin-6-yl)-N-(2-pyrrolidin-1-ylsulfonylethyl)piperidin-4-amine is O=S(=O)(CCNC1CCN(c2ncnc3nc[nH]c23)CC1)N1CCCC1.
What is the InChIKey of 1-(7H-purin-6-yl)-N-(2-pyrrolidin-1-ylsulfonylethyl)piperidin-4-amine?
The InChIKey is ABNMNGGBBATLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O2S/c24-26(25,23-6-1-2-7-23)10-5-17-13-3-8-22(9-4-13)16-14-15(19-11-18-14)20-12-21-16/h11-13,17H,1-10H2,(H,18,19,20,21).
What are the key properties of 1-(7H-purin-6-yl)-N-(2-pyrrolidin-1-ylsulfonylethyl)piperidin-4-amine?
1-(7H-purin-6-yl)-N-(2-pyrrolidin-1-ylsulfonylethyl)piperidin-4-amine has a molecular weight of 379.49 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7H-purin-6-yl)-N-(2-pyrrolidin-1-ylsulfonylethyl)piperidin-4-amine is sourced from PubChem (CID 72890814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).