4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile

C85H90N16O10 — CID 157087280

IUPAC4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc(Nc3ccc(C(N)=O)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3ccc(C4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2nccc(Nc3ccc(C4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C32H36N6O4.C30H33N5O3.C23H21N5O3/c33-18-25-17-24(3-6-29(25)42-28-10-15-38(16-11-28)31(40)19-39)32-34-12-7-30(36-32)35-26-4-1-22(2-5-26)23-8-13-37(14-9-23)27-20-41-21-27;31-18-24-17-23(3-6-28(24)38-27-10-15-36-16-11-27)30-32-12-7-29(34-30)33-25-4-1-21(2-5-25)22-8-13-35(14-9-22)26-19-37-20-26;24-14-17-13-16(3-6-20(17)31-19-8-11-30-12-9-19)23-26-10-7-21(28-23)27-18-4-1-15(2-5-18)22(25)29/h1-7,12,17,23,27-28,39H,8-11,13-16,19-21H2,(H,34,35,36);1-7,12,17,22,26-27H,8-11,13-16,19-20H2,(H,32,33,34);1-7,10,13,19H,8-9,11-12H2,(H2,25,29)(H,26,27,28)
InChIKeyAEFVCAFDWJSRPU-UHFFFAOYSA-N
MW1495.76 g/mol
LogP12.01
Rot. Bonds21

About 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile

4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 157087280) has the molecular formula C85H90N16O10 and a molecular weight of 1495.76 g/mol. Its IUPAC name is 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile
PubChem CID157087280
Molecular FormulaC85H90N16O10
Molecular Weight1495.76 g/mol
Exact Mass1494.70
IUPAC Name4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc(Nc3ccc(C(N)=O)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3ccc(C4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2nccc(Nc3ccc(C4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C32H36N6O4.C30H33N5O3.C23H21N5O3/c33-18-25-17-24(3-6-29(25)42-28-10-15-38(16-11-28)31(40)19-39)32-34-12-7-30(36-32)35-26-4-1-22(2-5-26)23-8-13-37(14-9-23)27-20-41-21-27;31-18-24-17-23(3-6-28(24)38-27-10-15-36-16-11-27)30-32-12-7-29(34-30)33-25-4-1-21(2-5-25)22-8-13-35(14-9-22)26-19-37-20-26;24-14-17-13-16(3-6-20(17)31-19-8-11-30-12-9-19)23-26-10-7-21(28-23)27-18-4-1-15(2-5-18)22(25)29/h1-7,12,17,23,27-28,39H,8-11,13-16,19-21H2,(H,34,35,36);1-7,12,17,22,26-27H,8-11,13-16,19-20H2,(H,32,33,34);1-7,10,13,19H,8-9,11-12H2,(H2,25,29)(H,26,27,28)
InChIKeyAEFVCAFDWJSRPU-UHFFFAOYSA-N
XLogP12.01
TPSA339.52 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001495.76
LogP ≤ 512.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10253019, Example 390
CID 138525400
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-1-(oxetan-3-yl)pyrrolidin-2-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262147
5-[4-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
CID 121262234
5-[4-[[5-ethyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
CID 121262238
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-methyl-2-oxo-4-pyridinyl)anilino]pyrimidin-2-yl]benzonitrile
CID 121262281
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262288
2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262295
2-[(3R,4S)-1-(3-aminopyridine-4-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262351
2-[1-[(2R)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561184
2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561258
2-[1-[(2R)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile
CID 138561379
2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile
CID 138561397

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 157087280) is 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile is N#Cc1cc(-c2nccc(Nc3ccc(C(N)=O)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3ccc(C4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2nccc(Nc3ccc(C4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is AEFVCAFDWJSRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4.C30H33N5O3.C23H21N5O3/c33-18-25-17-24(3-6-29(25)42-28-10-15-38(16-11-28)31(40)19-39)32-34-12-7-30(36-32)35-26-4-1-22(2-5-26)23-8-13-37(14-9-23)27-20-41-21-27;31-18-24-17-23(3-6-28(24)38-27-10-15-36-16-11-27)30-32-12-7-29(34-30)33-25-4-1-21(2-5-25)22-8-13-35(14-9-22)26-19-37-20-26;24-14-17-13-16(3-6-20(17)31-19-8-11-30-12-9-19)23-26-10-7-21(28-23)27-18-4-1-15(2-5-18)22(25)29/h1-7,12,17,23,27-28,39H,8-11,13-16,19-21H2,(H,34,35,36);1-7,12,17,22,26-27H,8-11,13-16,19-20H2,(H,32,33,34);1-7,10,13,19H,8-9,11-12H2,(H2,25,29)(H,26,27,28).
What are the key properties of 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile?
4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 1495.76 g/mol, XLogP of 12.01, 21 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 157087280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).