2-methyl-2-[4-(7H-purin-6-yl)piperazin-1-yl]propanenitrile

C13H17N7 — CID 63343521

IUPAC2-methyl-2-[4-(7H-purin-6-yl)piperazin-1-yl]propanenitrile
SMILESCC(C)(C#N)N1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C13H17N7/c1-13(2,7-14)20-5-3-19(4-6-20)12-10-11(16-8-15-10)17-9-18-12/h8-9H,3-6H2,1-2H3,(H,15,16,17,18)
InChIKeyBKFVVFQKNABSRL-UHFFFAOYSA-N
MW271.33 g/mol
LogP0.78
Rot. Bonds2

About 2-methyl-2-[4-(7H-purin-6-yl)piperazin-1-yl]propanenitrile

2-methyl-2-[4-(7H-purin-6-yl)piperazin-1-yl]propanenitrile (PubChem CID 63343521) has the molecular formula C13H17N7 and a molecular weight of 271.33 g/mol. Its IUPAC name is 2-methyl-2-[4-(7H-purin-6-yl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-(7H-purin-6-yl)piperazin-1-yl]propanenitrile
PubChem CID63343521
Molecular FormulaC13H17N7
Molecular Weight271.33 g/mol
Exact Mass271.15
IUPAC Name2-methyl-2-[4-(7H-purin-6-yl)piperazin-1-yl]propanenitrile
SMILESCC(C)(C#N)N1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C13H17N7/c1-13(2,7-14)20-5-3-19(4-6-20)12-10-11(16-8-15-10)17-9-18-12/h8-9H,3-6H2,1-2H3,(H,15,16,17,18)
InChIKeyBKFVVFQKNABSRL-UHFFFAOYSA-N
XLogP0.78
TPSA84.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(7H-purin-6-yl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-(7H-purin-6-yl)piperazin-1-yl]propanenitrile (CID 63343521) is 2-methyl-2-[4-(7H-purin-6-yl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-(7H-purin-6-yl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-(7H-purin-6-yl)piperazin-1-yl]propanenitrile is CC(C)(C#N)N1CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of 2-methyl-2-[4-(7H-purin-6-yl)piperazin-1-yl]propanenitrile?
The InChIKey is BKFVVFQKNABSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7/c1-13(2,7-14)20-5-3-19(4-6-20)12-10-11(16-8-15-10)17-9-18-12/h8-9H,3-6H2,1-2H3,(H,15,16,17,18).
What are the key properties of 2-methyl-2-[4-(7H-purin-6-yl)piperazin-1-yl]propanenitrile?
2-methyl-2-[4-(7H-purin-6-yl)piperazin-1-yl]propanenitrile has a molecular weight of 271.33 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(7H-purin-6-yl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 63343521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).