3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile

C19H23ClN6 — CID 172903267

IUPAC3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
SMILESCN(C)c1nccc(N(C)C2CCN(c3cc(Cl)cc(C#N)c3)CC2)n1
InChIInChI=1S/C19H23ClN6/c1-24(2)19-22-7-4-18(23-19)25(3)16-5-8-26(9-6-16)17-11-14(13-21)10-15(20)12-17/h4,7,10-12,16H,5-6,8-9H2,1-3H3
InChIKeyCVVWIFGJYPCLAP-UHFFFAOYSA-N
MW370.89 g/mol
LogP3.17
Rot. Bonds4

About 3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile

3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile (PubChem CID 172903267) has the molecular formula C19H23ClN6 and a molecular weight of 370.89 g/mol. Its IUPAC name is 3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
PubChem CID172903267
Molecular FormulaC19H23ClN6
Molecular Weight370.89 g/mol
Exact Mass370.17
IUPAC Name3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
SMILESCN(C)c1nccc(N(C)C2CCN(c3cc(Cl)cc(C#N)c3)CC2)n1
InChIInChI=1S/C19H23ClN6/c1-24(2)19-22-7-4-18(23-19)25(3)16-5-8-26(9-6-16)17-11-14(13-21)10-15(20)12-17/h4,7,10-12,16H,5-6,8-9H2,1-3H3
InChIKeyCVVWIFGJYPCLAP-UHFFFAOYSA-N
XLogP3.17
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.89
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-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

4-N-cyclobutyl-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 126857010
5-chloro-6-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile
CID 172902390
2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
CID 175649978
2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
CID 172902260
3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile
CID 172903180
3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 172903543
4-N-[1-(6-chloroquinoxalin-2-yl)pyrrolidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172903685
3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile
CID 175651497
3-bromo-5-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile
CID 175650072
2-N,2-N,4-N-trimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 172904147
4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 166605092
4-N-[1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 175649102

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile (CID 172903267) is 3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile is CN(C)c1nccc(N(C)C2CCN(c3cc(Cl)cc(C#N)c3)CC2)n1.
What is the InChIKey of 3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile?
The InChIKey is CVVWIFGJYPCLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6/c1-24(2)19-22-7-4-18(23-19)25(3)16-5-8-26(9-6-16)17-11-14(13-21)10-15(20)12-17/h4,7,10-12,16H,5-6,8-9H2,1-3H3.
What are the key properties of 3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile?
3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile has a molecular weight of 370.89 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 172903267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).