5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[3-methanimidoyl-4-(oxan-4-yloxy)phenyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-4-amine

C84H93F2N17O10S — CID 158961052

IUPAC5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[3-methanimidoyl-4-(oxan-4-yloxy)phenyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-4-amine
SMILESN#Cc1cc(-c2nccc(Nc3ccc(C4CCN(CC(F)F)CC4)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)ccc1OC1CCOCC1.[H]/N=C/c1cc(-c2nccc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C29H31F2N5O2.C28H30N6O4.C27H32N6O4S/c30-27(31)19-36-13-8-21(9-14-36)20-1-4-24(5-2-20)34-28-7-12-33-29(35-28)22-3-6-26(23(17-22)18-32)38-25-10-15-37-16-11-25;29-18-21-17-20(1-6-25(21)38-24-8-15-37-16-9-24)28-30-10-7-26(32-28)31-22-2-4-23(5-3-22)33-11-13-34(14-12-33)27(36)19-35;1-38(34,35)33-14-12-32(13-15-33)23-5-3-22(4-6-23)30-26-8-11-29-27(31-26)20-2-7-25(21(18-20)19-28)37-24-9-16-36-17-10-24/h1-7,12,17,21,25,27H,8-11,13-16,19H2,(H,33,34,35);1-7,10,17,24,35H,8-9,11-16,19H2,(H,30,31,32);2-8,11,18-19,24,28H,9-10,12-17H2,1H3,(H,29,30,31)/b;;28-19+
InChIKeyJMPYUWFWEOTOCK-LYKFOMOUSA-N
MW1570.84 g/mol
LogP12.24
Rot. Bonds23

About 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[3-methanimidoyl-4-(oxan-4-yloxy)phenyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-4-amine

5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[3-methanimidoyl-4-(oxan-4-yloxy)phenyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-4-amine (PubChem CID 158961052) has the molecular formula C84H93F2N17O10S and a molecular weight of 1570.84 g/mol. Its IUPAC name is 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[3-methanimidoyl-4-(oxan-4-yloxy)phenyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[3-methanimidoyl-4-(oxan-4-yloxy)phenyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-4-amine
PubChem CID158961052
Molecular FormulaC84H93F2N17O10S
Molecular Weight1570.84 g/mol
Exact Mass1569.70
IUPAC Name5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[3-methanimidoyl-4-(oxan-4-yloxy)phenyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-4-amine
SMILESN#Cc1cc(-c2nccc(Nc3ccc(C4CCN(CC(F)F)CC4)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)ccc1OC1CCOCC1.[H]/N=C/c1cc(-c2nccc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C29H31F2N5O2.C28H30N6O4.C27H32N6O4S/c30-27(31)19-36-13-8-21(9-14-36)20-1-4-24(5-2-20)34-28-7-12-33-29(35-28)22-3-6-26(23(17-22)18-32)38-25-10-15-37-16-11-25;29-18-21-17-20(1-6-25(21)38-24-8-15-37-16-9-24)28-30-10-7-26(32-28)31-22-2-4-23(5-3-22)33-11-13-34(14-12-33)27(36)19-35;1-38(34,35)33-14-12-32(13-15-33)23-5-3-22(4-6-23)30-26-8-11-29-27(31-26)20-2-7-25(21(18-20)19-28)37-24-9-16-36-17-10-24/h1-7,12,17,21,25,27H,8-11,13-16,19H2,(H,33,34,35);1-7,10,17,24,35H,8-9,11-16,19H2,(H,30,31,32);2-8,11,18-19,24,28H,9-10,12-17H2,1H3,(H,29,30,31)/b;;28-19+
InChIKeyJMPYUWFWEOTOCK-LYKFOMOUSA-N
XLogP12.24
TPSA327.88 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001570.84
LogP ≤ 512.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[3-methanimidoyl-4-(oxan-4-yloxy)phenyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-4-amine with MolForge

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Related Compounds

US11440899, Example 86
CID 138571428
US11440899, Example 60
CID 151503101
2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262148
5-[4-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
CID 121262149
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxy-3-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262151
2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262180
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262181
2-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262183
2-[(4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262186
2-[(4S)-1-(2,3-dihydroxypropanoyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262188
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262198
2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262203

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[3-methanimidoyl-4-(oxan-4-yloxy)phenyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[3-methanimidoyl-4-(oxan-4-yloxy)phenyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-4-amine (CID 158961052) is 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[3-methanimidoyl-4-(oxan-4-yloxy)phenyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[3-methanimidoyl-4-(oxan-4-yloxy)phenyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[3-methanimidoyl-4-(oxan-4-yloxy)phenyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-4-amine is N#Cc1cc(-c2nccc(Nc3ccc(C4CCN(CC(F)F)CC4)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)ccc1OC1CCOCC1.[H]/N=C/c1cc(-c2nccc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[3-methanimidoyl-4-(oxan-4-yloxy)phenyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-4-amine?
The InChIKey is JMPYUWFWEOTOCK-LYKFOMOUSA-N. The full InChI is InChI=1S/C29H31F2N5O2.C28H30N6O4.C27H32N6O4S/c30-27(31)19-36-13-8-21(9-14-36)20-1-4-24(5-2-20)34-28-7-12-33-29(35-28)22-3-6-26(23(17-22)18-32)38-25-10-15-37-16-11-25;29-18-21-17-20(1-6-25(21)38-24-8-15-37-16-9-24)28-30-10-7-26(32-28)31-22-2-4-23(5-3-22)33-11-13-34(14-12-33)27(36)19-35;1-38(34,35)33-14-12-32(13-15-33)23-5-3-22(4-6-23)30-26-8-11-29-27(31-26)20-2-7-25(21(18-20)19-28)37-24-9-16-36-17-10-24/h1-7,12,17,21,25,27H,8-11,13-16,19H2,(H,33,34,35);1-7,10,17,24,35H,8-9,11-16,19H2,(H,30,31,32);2-8,11,18-19,24,28H,9-10,12-17H2,1H3,(H,29,30,31)/b;;28-19+.
What are the key properties of 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[3-methanimidoyl-4-(oxan-4-yloxy)phenyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-4-amine?
5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[3-methanimidoyl-4-(oxan-4-yloxy)phenyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-4-amine has a molecular weight of 1570.84 g/mol, XLogP of 12.24, 23 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-[3-methanimidoyl-4-(oxan-4-yloxy)phenyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 158961052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).