4-chloro-2-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]amino]benzonitrile

C20H23ClN6O — CID 133309975

IUPAC4-chloro-2-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NC1CCCN(c2cc(N3CCOCC3)ncn2)C1
InChIInChI=1S/C20H23ClN6O/c21-16-4-3-15(12-22)18(10-16)25-17-2-1-5-27(13-17)20-11-19(23-14-24-20)26-6-8-28-9-7-26/h3-4,10-11,14,17,25H,1-2,5-9,13H2
InChIKeyIFYLRTANKGBYNH-UHFFFAOYSA-N
MW398.90 g/mol
LogP2.92
Rot. Bonds4

About 4-chloro-2-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]amino]benzonitrile

4-chloro-2-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]amino]benzonitrile (PubChem CID 133309975) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 4-chloro-2-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]amino]benzonitrile
PubChem CID133309975
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name4-chloro-2-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NC1CCCN(c2cc(N3CCOCC3)ncn2)C1
InChIInChI=1S/C20H23ClN6O/c21-16-4-3-15(12-22)18(10-16)25-17-2-1-5-27(13-17)20-11-19(23-14-24-20)26-6-8-28-9-7-26/h3-4,10-11,14,17,25H,1-2,5-9,13H2
InChIKeyIFYLRTANKGBYNH-UHFFFAOYSA-N
XLogP2.92
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]amino]benzonitrile?
The IUPAC name of 4-chloro-2-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]amino]benzonitrile (CID 133309975) is 4-chloro-2-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]amino]benzonitrile is N#Cc1ccc(Cl)cc1NC1CCCN(c2cc(N3CCOCC3)ncn2)C1.
What is the InChIKey of 4-chloro-2-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]amino]benzonitrile?
The InChIKey is IFYLRTANKGBYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c21-16-4-3-15(12-22)18(10-16)25-17-2-1-5-27(13-17)20-11-19(23-14-24-20)26-6-8-28-9-7-26/h3-4,10-11,14,17,25H,1-2,5-9,13H2.
What are the key properties of 4-chloro-2-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]amino]benzonitrile?
4-chloro-2-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]amino]benzonitrile has a molecular weight of 398.90 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 133309975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).