2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile

C19H23ClN6 — CID 175649978

IUPAC2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
SMILESCN(C)c1nccc(N(C)C2CCCN(c3cccc(Cl)c3C#N)C2)n1
InChIInChI=1S/C19H23ClN6/c1-24(2)19-22-10-9-18(23-19)25(3)14-6-5-11-26(13-14)17-8-4-7-16(20)15(17)12-21/h4,7-10,14H,5-6,11,13H2,1-3H3
InChIKeyAHJBPXSGBVBZDU-UHFFFAOYSA-N
MW370.89 g/mol
LogP3.17
Rot. Bonds4

About 2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile

2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile (PubChem CID 175649978) has the molecular formula C19H23ClN6 and a molecular weight of 370.89 g/mol. Its IUPAC name is 2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
PubChem CID175649978
Molecular FormulaC19H23ClN6
Molecular Weight370.89 g/mol
Exact Mass370.17
IUPAC Name2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
SMILESCN(C)c1nccc(N(C)C2CCCN(c3cccc(Cl)c3C#N)C2)n1
InChIInChI=1S/C19H23ClN6/c1-24(2)19-22-10-9-18(23-19)25(3)14-6-5-11-26(13-14)17-8-4-7-16(20)15(17)12-21/h4,7-10,14H,5-6,11,13H2,1-3H3
InChIKeyAHJBPXSGBVBZDU-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

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Related Compounds

2-chloro-6-[3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile
CID 171999536
2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171996720
2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 172904436
2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile
CID 62547970
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
2-N,2-N,4-N-trimethyl-4-N-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]pyrimidine-2,4-diamine
CID 172899884
4-N-cyclobutyl-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 126857010
2-fluoro-6-[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 172903126
2-N,2-N,4-N-trimethyl-4-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidine-2,4-diamine
CID 175651595
3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
CID 172903267
2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 60677826

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile (CID 175649978) is 2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile is CN(C)c1nccc(N(C)C2CCCN(c3cccc(Cl)c3C#N)C2)n1.
What is the InChIKey of 2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile?
The InChIKey is AHJBPXSGBVBZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6/c1-24(2)19-22-10-9-18(23-19)25(3)14-6-5-11-26(13-14)17-8-4-7-16(20)15(17)12-21/h4,7-10,14H,5-6,11,13H2,1-3H3.
What are the key properties of 2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile?
2-chloro-6-[3-[[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 2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 175649978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).