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

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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).