4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;2-chloro-5-morpholin-4-ylpyridin-3-amine;(4-cyanophenyl)boronic acid

C32H34BClN8O4 — CID 157214130

IUPAC4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;2-chloro-5-morpholin-4-ylpyridin-3-amine;(4-cyanophenyl)boronic acid
SMILESN#Cc1ccc(-c2ncc(N3CCOCC3)cc2N)cc1.N#Cc1ccc(B(O)O)cc1.Nc1cc(N2CCOCC2)cnc1Cl
InChIInChI=1S/C16H16N4O.C9H12ClN3O.C7H6BNO2/c17-10-12-1-3-13(4-2-12)16-15(18)9-14(11-19-16)20-5-7-21-8-6-20;10-9-8(11)5-7(6-12-9)13-1-3-14-4-2-13;9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9,11H,5-8,18H2;5-6H,1-4,11H2;1-4,10-11H
InChIKeyASFIFEIXIMZUOE-UHFFFAOYSA-N
MW640.94 g/mol
LogP2.43
Rot. Bonds4

About 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;2-chloro-5-morpholin-4-ylpyridin-3-amine;(4-cyanophenyl)boronic acid

4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;2-chloro-5-morpholin-4-ylpyridin-3-amine;(4-cyanophenyl)boronic acid (PubChem CID 157214130) has the molecular formula C32H34BClN8O4 and a molecular weight of 640.94 g/mol. Its IUPAC name is 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;2-chloro-5-morpholin-4-ylpyridin-3-amine;(4-cyanophenyl)boronic acid.

Molecular Properties

Compound Name4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;2-chloro-5-morpholin-4-ylpyridin-3-amine;(4-cyanophenyl)boronic acid
PubChem CID157214130
Molecular FormulaC32H34BClN8O4
Molecular Weight640.94 g/mol
Exact Mass640.25
IUPAC Name4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;2-chloro-5-morpholin-4-ylpyridin-3-amine;(4-cyanophenyl)boronic acid
SMILESN#Cc1ccc(-c2ncc(N3CCOCC3)cc2N)cc1.N#Cc1ccc(B(O)O)cc1.Nc1cc(N2CCOCC2)cnc1Cl
InChIInChI=1S/C16H16N4O.C9H12ClN3O.C7H6BNO2/c17-10-12-1-3-13(4-2-12)16-15(18)9-14(11-19-16)20-5-7-21-8-6-20;10-9-8(11)5-7(6-12-9)13-1-3-14-4-2-13;9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9,11H,5-8,18H2;5-6H,1-4,11H2;1-4,10-11H
InChIKeyASFIFEIXIMZUOE-UHFFFAOYSA-N
XLogP2.43
TPSA190.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.94
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;2-chloro-5-morpholin-4-ylpyridin-3-amine;(4-cyanophenyl)boronic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[6-[4-[5-(1-Aminoethenyl)-2-pyridinyl]phenyl]-3-pyridinyl]ethenamine;(4-boronophenyl)boronic acid;6-chloropyridine-3-carbonitrile;6-[4-(5-isocyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile
CID 159083496
4-(3-Amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;4-[3-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-yl-2-pyridinyl]benzonitrile
CID 159352173
3-Amino-5-morpholin-4-ylpyridine-2-carbonitrile;4-chloro-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;3-[(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylpyridine-2-carbonitrile
CID 160846434
3-Amino-5-morpholin-4-ylpyridine-2-carbonitrile;4-chloro-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylpyridine-2-carbonitrile
CID 161203757
6-(4-Chlorophenyl)-4-morpholin-4-yl-2-pyridin-2-ylpyridine-3-carbonitrile
CID 46839287

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;2-chloro-5-morpholin-4-ylpyridin-3-amine;(4-cyanophenyl)boronic acid?
The IUPAC name of 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;2-chloro-5-morpholin-4-ylpyridin-3-amine;(4-cyanophenyl)boronic acid (CID 157214130) is 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;2-chloro-5-morpholin-4-ylpyridin-3-amine;(4-cyanophenyl)boronic acid.
What is the SMILES notation for 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;2-chloro-5-morpholin-4-ylpyridin-3-amine;(4-cyanophenyl)boronic acid?
The canonical SMILES for 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;2-chloro-5-morpholin-4-ylpyridin-3-amine;(4-cyanophenyl)boronic acid is N#Cc1ccc(-c2ncc(N3CCOCC3)cc2N)cc1.N#Cc1ccc(B(O)O)cc1.Nc1cc(N2CCOCC2)cnc1Cl.
What is the InChIKey of 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;2-chloro-5-morpholin-4-ylpyridin-3-amine;(4-cyanophenyl)boronic acid?
The InChIKey is ASFIFEIXIMZUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O.C9H12ClN3O.C7H6BNO2/c17-10-12-1-3-13(4-2-12)16-15(18)9-14(11-19-16)20-5-7-21-8-6-20;10-9-8(11)5-7(6-12-9)13-1-3-14-4-2-13;9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9,11H,5-8,18H2;5-6H,1-4,11H2;1-4,10-11H.
What are the key properties of 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;2-chloro-5-morpholin-4-ylpyridin-3-amine;(4-cyanophenyl)boronic acid?
4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;2-chloro-5-morpholin-4-ylpyridin-3-amine;(4-cyanophenyl)boronic acid has a molecular weight of 640.94 g/mol, XLogP of 2.43, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;2-chloro-5-morpholin-4-ylpyridin-3-amine;(4-cyanophenyl)boronic acid is sourced from PubChem (CID 157214130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).