3-chloro-4-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile

C17H18ClN5 — CID 171996157

IUPAC3-chloro-4-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
SMILESCc1ccnc(N(C)C2CCN(c3ccc(C#N)cc3Cl)C2)n1
InChIInChI=1S/C17H18ClN5/c1-12-5-7-20-17(21-12)22(2)14-6-8-23(11-14)16-4-3-13(10-19)9-15(16)18/h3-5,7,9,14H,6,8,11H2,1-2H3
InChIKeyHVJUXPFOSFGMMR-UHFFFAOYSA-N
MW327.82 g/mol
LogP3.03
Rot. Bonds3

About 3-chloro-4-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile

3-chloro-4-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile (PubChem CID 171996157) has the molecular formula C17H18ClN5 and a molecular weight of 327.82 g/mol. Its IUPAC name is 3-chloro-4-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
PubChem CID171996157
Molecular FormulaC17H18ClN5
Molecular Weight327.82 g/mol
Exact Mass327.13
IUPAC Name3-chloro-4-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
SMILESCc1ccnc(N(C)C2CCN(c3ccc(C#N)cc3Cl)C2)n1
InChIInChI=1S/C17H18ClN5/c1-12-5-7-20-17(21-12)22(2)14-6-8-23(11-14)16-4-3-13(10-19)9-15(16)18/h3-5,7,9,14H,6,8,11H2,1-2H3
InChIKeyHVJUXPFOSFGMMR-UHFFFAOYSA-N
XLogP3.03
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-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

Related Compounds

2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171996720
3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile
CID 171997168
3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678499
4-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 172902269
3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 63092952
3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 113417453
N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]-N,4-dimethylpyrimidin-2-amine
CID 171995684
5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171996151
3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile
CID 63088038
3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile
CID 171997109
4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171996152
N,N-dimethyl-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-amine
CID 123144666

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile (CID 171996157) is 3-chloro-4-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile is Cc1ccnc(N(C)C2CCN(c3ccc(C#N)cc3Cl)C2)n1.
What is the InChIKey of 3-chloro-4-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is HVJUXPFOSFGMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5/c1-12-5-7-20-17(21-12)22(2)14-6-8-23(11-14)16-4-3-13(10-19)9-15(16)18/h3-5,7,9,14H,6,8,11H2,1-2H3.
What are the key properties of 3-chloro-4-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
3-chloro-4-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile has a molecular weight of 327.82 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 171996157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).