4-[[[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile

C17H21N7 — CID 46228158

IUPAC4-[[[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCN1CCN(c2cc(NCc3ccc(C#N)cc3)nc(N)n2)CC1
InChIInChI=1S/C17H21N7/c1-23-6-8-24(9-7-23)16-10-15(21-17(19)22-16)20-12-14-4-2-13(11-18)3-5-14/h2-5,10H,6-9,12H2,1H3,(H3,19,20,21,22)
InChIKeyJWTHAIOFMVLSGZ-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.29
Rot. Bonds4

About 4-[[[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile

4-[[[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile (PubChem CID 46228158) has the molecular formula C17H21N7 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[[[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile
PubChem CID46228158
Molecular FormulaC17H21N7
Molecular Weight323.40 g/mol
Exact Mass323.19
IUPAC Name4-[[[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCN1CCN(c2cc(NCc3ccc(C#N)cc3)nc(N)n2)CC1
InChIInChI=1S/C17H21N7/c1-23-6-8-24(9-7-23)16-10-15(21-17(19)22-16)20-12-14-4-2-13(11-18)3-5-14/h2-5,10H,6-9,12H2,1H3,(H3,19,20,21,22)
InChIKeyJWTHAIOFMVLSGZ-UHFFFAOYSA-N
XLogP1.29
TPSA94.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile (CID 46228158) is 4-[[[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile is CN1CCN(c2cc(NCc3ccc(C#N)cc3)nc(N)n2)CC1.
What is the InChIKey of 4-[[[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile?
The InChIKey is JWTHAIOFMVLSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7/c1-23-6-8-24(9-7-23)16-10-15(21-17(19)22-16)20-12-14-4-2-13(11-18)3-5-14/h2-5,10H,6-9,12H2,1H3,(H3,19,20,21,22).
What are the key properties of 4-[[[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile?
4-[[[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile has a molecular weight of 323.40 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 46228158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).