3-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]propanenitrile

C12H19N7 — CID 80754225

IUPAC3-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)c1nc(N)nc(N2CCCCC2)n1
InChIInChI=1S/C12H19N7/c1-18(7-5-6-13)11-15-10(14)16-12(17-11)19-8-3-2-4-9-19/h2-5,7-9H2,1H3,(H2,14,15,16,17)
InChIKeyGXYMPLGITRAMHY-UHFFFAOYSA-N
MW261.33 g/mol
LogP0.79
Rot. Bonds4

About 3-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]propanenitrile

3-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]propanenitrile (PubChem CID 80754225) has the molecular formula C12H19N7 and a molecular weight of 261.33 g/mol. Its IUPAC name is 3-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]propanenitrile
PubChem CID80754225
Molecular FormulaC12H19N7
Molecular Weight261.33 g/mol
Exact Mass261.17
IUPAC Name3-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)c1nc(N)nc(N2CCCCC2)n1
InChIInChI=1S/C12H19N7/c1-18(7-5-6-13)11-15-10(14)16-12(17-11)19-8-3-2-4-9-19/h2-5,7-9H2,1H3,(H2,14,15,16,17)
InChIKeyGXYMPLGITRAMHY-UHFFFAOYSA-N
XLogP0.79
TPSA94.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-methyl-6-pyrrolidin-1-yl-4-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine
CID 80814113
4-N-methyl-6-pyrrolidin-1-yl-4-N-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine
CID 80847737
4-N-methyl-4-N-(2-methylsulfanylethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 112667710
2-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile
CID 80753881
3-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]-N-methylpropanamide
CID 106918444
4-N-methyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
CID 80791014
2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-methylamino]acetamide
CID 80778498
4-N,4-N-diethyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80767241
3-[[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]methyl]cyclobutan-1-ol
CID 80833137
4-N-[2-(cyclopropylmethoxy)ethyl]-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80838404
4-N-methyl-4-N-(2-methylbutyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80784659
2-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]-N-methylacetamide
CID 80779307

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]propanenitrile?
The IUPAC name of 3-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]propanenitrile (CID 80754225) is 3-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]propanenitrile is CN(CCC#N)c1nc(N)nc(N2CCCCC2)n1.
What is the InChIKey of 3-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]propanenitrile?
The InChIKey is GXYMPLGITRAMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7/c1-18(7-5-6-13)11-15-10(14)16-12(17-11)19-8-3-2-4-9-19/h2-5,7-9H2,1H3,(H2,14,15,16,17).
What are the key properties of 3-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]propanenitrile?
3-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]propanenitrile has a molecular weight of 261.33 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]propanenitrile is sourced from PubChem (CID 80754225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).