5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;2-(oxetan-3-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

C104H111F2N25O9 — CID 159959570

IUPAC5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;2-(oxetan-3-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESCC1(COc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)COC1.COc1cc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1N1CCN(CC(F)F)CC1.Cn1cc(Nc2ccnc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1COC1
InChIInChI=1S/C29H32F2N6O3.C29H32N6O3.C27H28N6O3.C19H19N7/c1-38-26-17-22(3-4-24(26)37-12-10-36(11-13-37)19-27(30)31)34-28-6-9-33-29(35-28)20-2-5-25(21(16-20)18-32)40-23-7-14-39-15-8-23;1-29(18-37-19-29)20-38-26-7-2-21(14-22(26)15-30)28-31-9-8-27(33-28)32-23-3-5-24(6-4-23)34-10-12-35(13-11-34)25-16-36-17-25;28-14-20-13-19(1-6-25(20)36-24-17-35-18-24)27-29-8-7-26(31-27)30-21-2-4-22(5-3-21)32-9-11-33(12-10-32)23-15-34-16-23;1-25-13-16(12-22-25)23-18-6-7-21-19(24-18)14-4-5-17(15(10-14)11-20)26-8-2-3-9-26/h2-6,9,16-17,23,27H,7-8,10-15,19H2,1H3,(H,33,34,35);2-9,14,25H,10-13,16-20H2,1H3,(H,31,32,33);1-8,13,23-24H,9-12,15-18H2,(H,29,30,31);4-7,10,12-13H,2-3,8-9H2,1H3,(H,21,23,24)
InChIKeyODDPXUFAMYOOJJ-UHFFFAOYSA-N
MW1893.19 g/mol
LogP14.56
Rot. Bonds28

About 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;2-(oxetan-3-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;2-(oxetan-3-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 159959570) has the molecular formula C104H111F2N25O9 and a molecular weight of 1893.19 g/mol. Its IUPAC name is 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;2-(oxetan-3-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;2-(oxetan-3-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
PubChem CID159959570
Molecular FormulaC104H111F2N25O9
Molecular Weight1893.19 g/mol
Exact Mass1891.90
IUPAC Name5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;2-(oxetan-3-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESCC1(COc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)COC1.COc1cc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1N1CCN(CC(F)F)CC1.Cn1cc(Nc2ccnc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1COC1
InChIInChI=1S/C29H32F2N6O3.C29H32N6O3.C27H28N6O3.C19H19N7/c1-38-26-17-22(3-4-24(26)37-12-10-36(11-13-37)19-27(30)31)34-28-6-9-33-29(35-28)20-2-5-25(21(16-20)18-32)40-23-7-14-39-15-8-23;1-29(18-37-19-29)20-38-26-7-2-21(14-22(26)15-30)28-31-9-8-27(33-28)32-23-3-5-24(6-4-23)34-10-12-35(13-11-34)25-16-36-17-25;28-14-20-13-19(1-6-25(20)36-24-17-35-18-24)27-29-8-7-26(31-27)30-21-2-4-22(5-3-21)32-9-11-33(12-10-32)23-15-34-16-23;1-25-13-16(12-22-25)23-18-6-7-21-19(24-18)14-4-5-17(15(10-14)11-20)26-8-2-3-9-26/h2-6,9,16-17,23,27H,7-8,10-15,19H2,1H3,(H,33,34,35);2-9,14,25H,10-13,16-20H2,1H3,(H,31,32,33);1-8,13,23-24H,9-12,15-18H2,(H,29,30,31);4-7,10,12-13H,2-3,8-9H2,1H3,(H,21,23,24)
InChIKeyODDPXUFAMYOOJJ-UHFFFAOYSA-N
XLogP14.56
TPSA369.97 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds28
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001893.19
LogP ≤ 514.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;2-(oxetan-3-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;2-(oxetan-3-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;2-(oxetan-3-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 159959570) is 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;2-(oxetan-3-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;2-(oxetan-3-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;2-(oxetan-3-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is CC1(COc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)COC1.COc1cc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1N1CCN(CC(F)F)CC1.Cn1cc(Nc2ccnc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1COC1.
What is the InChIKey of 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;2-(oxetan-3-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is ODDPXUFAMYOOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O3.C29H32N6O3.C27H28N6O3.C19H19N7/c1-38-26-17-22(3-4-24(26)37-12-10-36(11-13-37)19-27(30)31)34-28-6-9-33-29(35-28)20-2-5-25(21(16-20)18-32)40-23-7-14-39-15-8-23;1-29(18-37-19-29)20-38-26-7-2-21(14-22(26)15-30)28-31-9-8-27(33-28)32-23-3-5-24(6-4-23)34-10-12-35(13-11-34)25-16-36-17-25;28-14-20-13-19(1-6-25(20)36-24-17-35-18-24)27-29-8-7-26(31-27)30-21-2-4-22(5-3-21)32-9-11-33(12-10-32)23-15-34-16-23;1-25-13-16(12-22-25)23-18-6-7-21-19(24-18)14-4-5-17(15(10-14)11-20)26-8-2-3-9-26/h2-6,9,16-17,23,27H,7-8,10-15,19H2,1H3,(H,33,34,35);2-9,14,25H,10-13,16-20H2,1H3,(H,31,32,33);1-8,13,23-24H,9-12,15-18H2,(H,29,30,31);4-7,10,12-13H,2-3,8-9H2,1H3,(H,21,23,24).
What are the key properties of 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;2-(oxetan-3-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;2-(oxetan-3-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 1893.19 g/mol, XLogP of 14.56, 28 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;2-(oxetan-3-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 159959570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).