2-methyl-4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile

C20H21N7 — CID 171334859

IUPAC2-methyl-4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
SMILESCc1ccn(-c2cc(N3CCN(c4ccc(C#N)c(C)c4)CC3)ncn2)n1
InChIInChI=1S/C20H21N7/c1-15-11-18(4-3-17(15)13-21)25-7-9-26(10-8-25)19-12-20(23-14-22-19)27-6-5-16(2)24-27/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyLOJFLQKUPRGGQG-UHFFFAOYSA-N
MW359.44 g/mol
LogP2.48
Rot. Bonds3

About 2-methyl-4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile

2-methyl-4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile (PubChem CID 171334859) has the molecular formula C20H21N7 and a molecular weight of 359.44 g/mol. Its IUPAC name is 2-methyl-4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
PubChem CID171334859
Molecular FormulaC20H21N7
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name2-methyl-4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
SMILESCc1ccn(-c2cc(N3CCN(c4ccc(C#N)c(C)c4)CC3)ncn2)n1
InChIInChI=1S/C20H21N7/c1-15-11-18(4-3-17(15)13-21)25-7-9-26(10-8-25)19-12-20(23-14-22-19)27-6-5-16(2)24-27/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyLOJFLQKUPRGGQG-UHFFFAOYSA-N
XLogP2.48
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methyl-4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-methyl-4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile (CID 171334859) is 2-methyl-4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-methyl-4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-methyl-4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile is Cc1ccn(-c2cc(N3CCN(c4ccc(C#N)c(C)c4)CC3)ncn2)n1.
What is the InChIKey of 2-methyl-4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The InChIKey is LOJFLQKUPRGGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7/c1-15-11-18(4-3-17(15)13-21)25-7-9-26(10-8-25)19-12-20(23-14-22-19)27-6-5-16(2)24-27/h3-6,11-12,14H,7-10H2,1-2H3.
What are the key properties of 2-methyl-4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
2-methyl-4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile has a molecular weight of 359.44 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 171334859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).