3-methyl-4-[2-[(3-phenyl-1H-pyrazol-5-yl)methylamino]pyrimidin-4-yl]benzonitrile

C22H18N6 — CID 66559552

IUPAC3-methyl-4-[2-[(3-phenyl-1H-pyrazol-5-yl)methylamino]pyrimidin-4-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccccc3)n[nH]2)n1
InChIInChI=1S/C22H18N6/c1-15-11-16(13-23)7-8-19(15)20-9-10-24-22(26-20)25-14-18-12-21(28-27-18)17-5-3-2-4-6-17/h2-12H,14H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyRTOKYRCTQLCKFZ-UHFFFAOYSA-N
MW366.43 g/mol
LogP4.33
Rot. Bonds5

About 3-methyl-4-[2-[(3-phenyl-1H-pyrazol-5-yl)methylamino]pyrimidin-4-yl]benzonitrile

3-methyl-4-[2-[(3-phenyl-1H-pyrazol-5-yl)methylamino]pyrimidin-4-yl]benzonitrile (PubChem CID 66559552) has the molecular formula C22H18N6 and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-methyl-4-[2-[(3-phenyl-1H-pyrazol-5-yl)methylamino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[2-[(3-phenyl-1H-pyrazol-5-yl)methylamino]pyrimidin-4-yl]benzonitrile
PubChem CID66559552
Molecular FormulaC22H18N6
Molecular Weight366.43 g/mol
Exact Mass366.16
IUPAC Name3-methyl-4-[2-[(3-phenyl-1H-pyrazol-5-yl)methylamino]pyrimidin-4-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccccc3)n[nH]2)n1
InChIInChI=1S/C22H18N6/c1-15-11-16(13-23)7-8-19(15)20-9-10-24-22(26-20)25-14-18-12-21(28-27-18)17-5-3-2-4-6-17/h2-12H,14H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyRTOKYRCTQLCKFZ-UHFFFAOYSA-N
XLogP4.33
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-methyl-4-[2-[(3-phenyl-1H-pyrazol-5-yl)methylamino]pyrimidin-4-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 3-methyl-4-[2-[(3-phenyl-1H-pyrazol-5-yl)methylamino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[2-[(3-phenyl-1H-pyrazol-5-yl)methylamino]pyrimidin-4-yl]benzonitrile (CID 66559552) is 3-methyl-4-[2-[(3-phenyl-1H-pyrazol-5-yl)methylamino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[2-[(3-phenyl-1H-pyrazol-5-yl)methylamino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[2-[(3-phenyl-1H-pyrazol-5-yl)methylamino]pyrimidin-4-yl]benzonitrile is Cc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccccc3)n[nH]2)n1.
What is the InChIKey of 3-methyl-4-[2-[(3-phenyl-1H-pyrazol-5-yl)methylamino]pyrimidin-4-yl]benzonitrile?
The InChIKey is RTOKYRCTQLCKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6/c1-15-11-16(13-23)7-8-19(15)20-9-10-24-22(26-20)25-14-18-12-21(28-27-18)17-5-3-2-4-6-17/h2-12H,14H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 3-methyl-4-[2-[(3-phenyl-1H-pyrazol-5-yl)methylamino]pyrimidin-4-yl]benzonitrile?
3-methyl-4-[2-[(3-phenyl-1H-pyrazol-5-yl)methylamino]pyrimidin-4-yl]benzonitrile has a molecular weight of 366.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[(3-phenyl-1H-pyrazol-5-yl)methylamino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 66559552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).