5-chloro-4,6-dimethyl-2-[3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile

C21H26ClN7O — CID 172902318

IUPAC5-chloro-4,6-dimethyl-2-[3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile
SMILESCc1nc(N2CCCC(Nc3ccnc(N4CCOCC4)n3)C2)c(C#N)c(C)c1Cl
InChIInChI=1S/C21H26ClN7O/c1-14-17(12-23)20(25-15(2)19(14)22)29-7-3-4-16(13-29)26-18-5-6-24-21(27-18)28-8-10-30-11-9-28/h5-6,16H,3-4,7-11,13H2,1-2H3,(H,24,26,27)
InChIKeyVEXHIWFCXJYVFN-UHFFFAOYSA-N
MW427.94 g/mol
LogP2.93
Rot. Bonds4

About 5-chloro-4,6-dimethyl-2-[3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile

5-chloro-4,6-dimethyl-2-[3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 172902318) has the molecular formula C21H26ClN7O and a molecular weight of 427.94 g/mol. Its IUPAC name is 5-chloro-4,6-dimethyl-2-[3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-4,6-dimethyl-2-[3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID172902318
Molecular FormulaC21H26ClN7O
Molecular Weight427.94 g/mol
Exact Mass427.19
IUPAC Name5-chloro-4,6-dimethyl-2-[3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile
SMILESCc1nc(N2CCCC(Nc3ccnc(N4CCOCC4)n3)C2)c(C#N)c(C)c1Cl
InChIInChI=1S/C21H26ClN7O/c1-14-17(12-23)20(25-15(2)19(14)22)29-7-3-4-16(13-29)26-18-5-6-24-21(27-18)28-8-10-30-11-9-28/h5-6,16H,3-4,7-11,13H2,1-2H3,(H,24,26,27)
InChIKeyVEXHIWFCXJYVFN-UHFFFAOYSA-N
XLogP2.93
TPSA90.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,6-dimethyl-2-[3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-4,6-dimethyl-2-[3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile (CID 172902318) is 5-chloro-4,6-dimethyl-2-[3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-4,6-dimethyl-2-[3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-4,6-dimethyl-2-[3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile is Cc1nc(N2CCCC(Nc3ccnc(N4CCOCC4)n3)C2)c(C#N)c(C)c1Cl.
What is the InChIKey of 5-chloro-4,6-dimethyl-2-[3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is VEXHIWFCXJYVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O/c1-14-17(12-23)20(25-15(2)19(14)22)29-7-3-4-16(13-29)26-18-5-6-24-21(27-18)28-8-10-30-11-9-28/h5-6,16H,3-4,7-11,13H2,1-2H3,(H,24,26,27).
What are the key properties of 5-chloro-4,6-dimethyl-2-[3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile?
5-chloro-4,6-dimethyl-2-[3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 427.94 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,6-dimethyl-2-[3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 172902318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).