3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]benzonitrile

C21H24N8 — CID 70693805

IUPAC3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]benzonitrile
SMILESCN(C)CCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C21H24N8/c1-29(2)9-8-23-18-12-19(24-20-11-17(27-28-20)15-6-7-15)26-21(25-18)16-5-3-4-14(10-16)13-22/h3-5,10-12,15H,6-9H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyWMODXSKMIFEZMW-UHFFFAOYSA-N
MW388.48 g/mol
LogP3.33
Rot. Bonds8

About 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]benzonitrile

3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]benzonitrile (PubChem CID 70693805) has the molecular formula C21H24N8 and a molecular weight of 388.48 g/mol. Its IUPAC name is 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]benzonitrile
PubChem CID70693805
Molecular FormulaC21H24N8
Molecular Weight388.48 g/mol
Exact Mass388.21
IUPAC Name3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]benzonitrile
SMILESCN(C)CCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C21H24N8/c1-29(2)9-8-23-18-12-19(24-20-11-17(27-28-20)15-6-7-15)26-21(25-18)16-5-3-4-14(10-16)13-22/h3-5,10-12,15H,6-9H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyWMODXSKMIFEZMW-UHFFFAOYSA-N
XLogP3.33
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]pyrimidin-2-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-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]benzonitrile (CID 70693805) is 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]benzonitrile is CN(C)CCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]benzonitrile?
The InChIKey is WMODXSKMIFEZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8/c1-29(2)9-8-23-18-12-19(24-20-11-17(27-28-20)15-6-7-15)26-21(25-18)16-5-3-4-14(10-16)13-22/h3-5,10-12,15H,6-9H2,1-2H3,(H3,23,24,25,26,27,28).
What are the key properties of 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]benzonitrile?
3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]benzonitrile has a molecular weight of 388.48 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 70693805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).