2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile

C82H83F3N16O9 — CID 159394771

IUPAC2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc(Nc3ccc(C(=O)C(F)(F)F)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3cccc(N4CCN(C5COC5)CC4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/2C29H32N6O3.C24H19F3N4O3/c30-18-22-17-21(1-6-27(22)38-26-8-15-36-16-9-26)29-31-10-7-28(33-29)32-23-2-4-24(5-3-23)34-11-13-35(14-12-34)25-19-37-20-25;30-18-22-16-21(4-5-27(22)38-26-7-14-36-15-8-26)29-31-9-6-28(33-29)32-23-2-1-3-24(17-23)34-10-12-35(13-11-34)25-19-37-20-25;25-24(26,27)22(32)15-1-4-18(5-2-15)30-21-7-10-29-23(31-21)16-3-6-20(17(13-16)14-28)34-19-8-11-33-12-9-19/h1-7,10,17,25-26H,8-9,11-16,19-20H2,(H,31,32,33);1-6,9,16-17,25-26H,7-8,10-15,19-20H2,(H,31,32,33);1-7,10,13,19H,8-9,11-12H2,(H,29,30,31)
InChIKeyLMOMYHAEZYWMPZ-UHFFFAOYSA-N
MW1493.66 g/mol
LogP12.74
Rot. Bonds20

About 2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile

2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 159394771) has the molecular formula C82H83F3N16O9 and a molecular weight of 1493.66 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile
PubChem CID159394771
Molecular FormulaC82H83F3N16O9
Molecular Weight1493.66 g/mol
Exact Mass1492.65
IUPAC Name2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc(Nc3ccc(C(=O)C(F)(F)F)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3cccc(N4CCN(C5COC5)CC4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/2C29H32N6O3.C24H19F3N4O3/c30-18-22-17-21(1-6-27(22)38-26-8-15-36-16-9-26)29-31-10-7-28(33-29)32-23-2-4-24(5-3-23)34-11-13-35(14-12-34)25-19-37-20-25;30-18-22-16-21(4-5-27(22)38-26-7-14-36-15-8-26)29-31-9-6-28(33-29)32-23-2-1-3-24(17-23)34-10-12-35(13-11-34)25-19-37-20-25;25-24(26,27)22(32)15-1-4-18(5-2-15)30-21-7-10-29-23(31-21)16-3-6-20(17(13-16)14-28)34-19-8-11-33-12-9-19/h1-7,10,17,25-26H,8-9,11-16,19-20H2,(H,31,32,33);1-6,9,16-17,25-26H,7-8,10-15,19-20H2,(H,31,32,33);1-7,10,13,19H,8-9,11-12H2,(H,29,30,31)
InChIKeyLMOMYHAEZYWMPZ-UHFFFAOYSA-N
XLogP12.74
TPSA288.67 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001493.66
LogP ≤ 512.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile with MolForge

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Related Compounds

US10040781, Example 337
CID 118979548
US10253019, Example 390
CID 138525400
2-(((3R,4S)-1-(3-aminoisonicotinoyl)-3-fluoropiperidin-4-yl)oxy)-5-(4-((4-(4-(oxetan-3-yl)piperazin-1-yl)phenyl)amino)-1,3,5-triazin-2-yl)benzonitrile
CID 118980412
2-[(3S,4S)-3-fluoro-1-(pyrimidine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979550
2-[(3S,4S)-1-(3-aminopyridine-4-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118980414
2-(Oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile
CID 121261920
2-[(3R,4S)-3-fluoro-1-pyridin-3-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262155
2-[(3R,4S)-3-fluoro-1-pyridin-2-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262277
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-[3-Fluoro-1-(pyrimidine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 139353628
5-[4-[4-(4-Methylsulfonylpiperazin-1-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)cyclohexyl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile
CID 157066208
6-[[6-[3-cyano-4-(oxan-4-ylamino)phenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)-2-methoxypyridine-3-carboxamide;2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile;2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile
CID 157511812

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile (CID 159394771) is 2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile is N#Cc1cc(-c2nccc(Nc3ccc(C(=O)C(F)(F)F)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3cccc(N4CCN(C5COC5)CC4)c3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is LMOMYHAEZYWMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H32N6O3.C24H19F3N4O3/c30-18-22-17-21(1-6-27(22)38-26-8-15-36-16-9-26)29-31-10-7-28(33-29)32-23-2-4-24(5-3-23)34-11-13-35(14-12-34)25-19-37-20-25;30-18-22-16-21(4-5-27(22)38-26-7-14-36-15-8-26)29-31-9-6-28(33-29)32-23-2-1-3-24(17-23)34-10-12-35(13-11-34)25-19-37-20-25;25-24(26,27)22(32)15-1-4-18(5-2-15)30-21-7-10-29-23(31-21)16-3-6-20(17(13-16)14-28)34-19-8-11-33-12-9-19/h1-7,10,17,25-26H,8-9,11-16,19-20H2,(H,31,32,33);1-6,9,16-17,25-26H,7-8,10-15,19-20H2,(H,31,32,33);1-7,10,13,19H,8-9,11-12H2,(H,29,30,31).
What are the key properties of 2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 1493.66 g/mol, XLogP of 12.74, 20 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 159394771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).