3-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzonitrile

C15H17N7 — CID 90645148

IUPAC3-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzonitrile
SMILESCN1CCN(c2nc(N)nc(-c3cccc(C#N)c3)n2)CC1
InChIInChI=1S/C15H17N7/c1-21-5-7-22(8-6-21)15-19-13(18-14(17)20-15)12-4-2-3-11(9-12)10-16/h2-4,9H,5-8H2,1H3,(H2,17,18,19,20)
InChIKeyMJGZXRBFAAQYDP-UHFFFAOYSA-N
MW295.35 g/mol
LogP0.74
Rot. Bonds2

About 3-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzonitrile

3-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 90645148) has the molecular formula C15H17N7 and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzonitrile
PubChem CID90645148
Molecular FormulaC15H17N7
Molecular Weight295.35 g/mol
Exact Mass295.15
IUPAC Name3-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzonitrile
SMILESCN1CCN(c2nc(N)nc(-c3cccc(C#N)c3)n2)CC1
InChIInChI=1S/C15H17N7/c1-21-5-7-22(8-6-21)15-19-13(18-14(17)20-15)12-4-2-3-11(9-12)10-16/h2-4,9H,5-8H2,1H3,(H2,17,18,19,20)
InChIKeyMJGZXRBFAAQYDP-UHFFFAOYSA-N
XLogP0.74
TPSA94.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 3-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzonitrile (CID 90645148) is 3-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzonitrile is CN1CCN(c2nc(N)nc(-c3cccc(C#N)c3)n2)CC1.
What is the InChIKey of 3-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is MJGZXRBFAAQYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7/c1-21-5-7-22(8-6-21)15-19-13(18-14(17)20-15)12-4-2-3-11(9-12)10-16/h2-4,9H,5-8H2,1H3,(H2,17,18,19,20).
What are the key properties of 3-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzonitrile?
3-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 295.35 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 90645148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).