2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile

C29H32N6O3 — CID 89434721

IUPAC2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile
SMILESCC(=O)N1CCC(COc2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cn4)c3)cc2C#N)CC1
InChIInChI=1S/C29H32N6O3/c1-21(36)34-10-7-22(8-11-34)20-38-27-4-2-23(16-25(27)18-30)24-6-9-31-29(17-24)33-28-5-3-26(19-32-28)35-12-14-37-15-13-35/h2-6,9,16-17,19,22H,7-8,10-15,20H2,1H3,(H,31,32,33)
InChIKeyVCOVQVORHJFXFM-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.23
Rot. Bonds7

About 2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile

2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile (PubChem CID 89434721) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile
PubChem CID89434721
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile
SMILESCC(=O)N1CCC(COc2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cn4)c3)cc2C#N)CC1
InChIInChI=1S/C29H32N6O3/c1-21(36)34-10-7-22(8-11-34)20-38-27-4-2-23(16-25(27)18-30)24-6-9-31-29(17-24)33-28-5-3-26(19-32-28)35-12-14-37-15-13-35/h2-6,9,16-17,19,22H,7-8,10-15,20H2,1H3,(H,31,32,33)
InChIKeyVCOVQVORHJFXFM-UHFFFAOYSA-N
XLogP4.23
TPSA103.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-3-carbonitrile
CID 71295333
tert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 86729198
5-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
CID 71295091
N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzamide
CID 25059367
2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carbonitrile
CID 71295188
2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile
CID 90338245
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67114489
2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-(3-morpholin-4-ylanilino)pyrimidin-2-yl]benzonitrile
CID 121261933
tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate
CID 118537671
2-(2-ethylpentoxy)-5-[2-[[5-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile
CID 130241731
2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67115632
tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate
CID 118537641

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile?
The IUPAC name of 2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile (CID 89434721) is 2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile is CC(=O)N1CCC(COc2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cn4)c3)cc2C#N)CC1.
What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile?
The InChIKey is VCOVQVORHJFXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-21(36)34-10-7-22(8-11-34)20-38-27-4-2-23(16-25(27)18-30)24-6-9-31-29(17-24)33-28-5-3-26(19-32-28)35-12-14-37-15-13-35/h2-6,9,16-17,19,22H,7-8,10-15,20H2,1H3,(H,31,32,33).
What are the key properties of 2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile?
2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile has a molecular weight of 512.61 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 89434721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).