2-[(4R,5S)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(5,5-difluoro-6-oxopiperidin-3-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzamide;2-[(3R,4S)-3-fluoro-1-[2-(2-hydroxyethyl)pyrazole-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

C98H106F4N24O11 — CID 157141703

About 2-[(4R,5S)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(5,5-difluoro-6-oxopiperidin-3-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzamide;2-[(3R,4S)-3-fluoro-1-[2-(2-hydroxyethyl)pyrazole-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

2-[(4R,5S)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(5,5-difluoro-6-oxopiperidin-3-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzamide;2-[(3R,4S)-3-fluoro-1-[2-(2-hydroxyethyl)pyrazole-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 157141703) has the molecular formula C98H106F4N24O11 and a molecular weight of 1872.07 g/mol. Its IUPAC name is 2-[(4R,5S)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(5,5-difluoro-6-oxopiperidin-3-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzamide;2-[(3R,4S)-3-fluoro-1-[2-(2-hydroxyethyl)pyrazole-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(4R,5S)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(5,5-difluoro-6-oxopiperidin-3-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzamide;2-[(3R,4S)-3-fluoro-1-[2-(2-hydroxyethyl)pyrazole-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
• PubChem CID: 157141703
• Molecular Formula: C98H106F4N24O11
• Molecular Weight: 1872.07 g/mol
• Exact Mass: 1870.84
• IUPAC Name: 2-[(4R,5S)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(5,5-difluoro-6-oxopiperidin-3-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzamide;2-[(3R,4S)-3-fluoro-1-[2-(2-hydroxyethyl)pyrazole-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
• SMILES: CC1(C)CN(C(=O)CC#N)C[C@H](F)[C@@H]1Oc1ccc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc1C#N.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)c2ccnn2CCO)C[C@H]1F.NC(=O)c1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CNC(=O)C(F)(F)C1
• InChI: InChI=1S/C35H38FN9O4.C34H37FN8O3.C29H31F2N7O4/c36-29-21-44(35(47)30-7-11-39-45(30)17-18-46)12-9-32(29)49-31-6-1-24(19-25(31)20-37)34-38-10-8-33(41-34)40-26-2-4-27(5-3-26)42-13-15-43(16-14-42)28-22-48-23-28;1-34(2)22-43(31(44)9-11-36)19-28(35)32(34)46-29-8-3-23(17-24(29)18-37)33-38-12-10-30(40-33)39-25-4-6-26(7-5-25)41-13-15-42(16-14-41)27-20-45-21-27;30-29(31)14-22(15-34-28(29)40)42-24-6-1-18(13-23(24)26(32)39)27-33-8-7-25(36-27)35-19-2-4-20(5-3-19)37-9-11-38(12-10-37)21-16-41-17-21/h1-8,10-11,19,28-29,32,46H,9,12-18,21-23H2,(H,38,40,41);3-8,10,12,17,27-28,32H,9,13-16,19-22H2,1-2H3,(H,38,39,40);1-8,13,21-22H,9-12,14-17H2,(H2,32,39)(H,34,40)(H,33,35,36)/t29-,32+;28-,32-;/m10./s1
• InChIKey: AKGKQWVZOSOHOF-QDLARVQJSA-N
• XLogP: 9.66
• TPSA: 410.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1872.07
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(5,5-difluoro-6-oxopiperidin-3-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzamide;2-[(3R,4S)-3-fluoro-1-[2-(2-hydroxyethyl)pyrazole-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The IUPAC name of 2-[(4R,5S)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(5,5-difluoro-6-oxopiperidin-3-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzamide;2-[(3R,4S)-3-fluoro-1-[2-(2-hydroxyethyl)pyrazole-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 157141703) is 2-[(4R,5S)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(5,5-difluoro-6-oxopiperidin-3-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzamide;2-[(3R,4S)-3-fluoro-1-[2-(2-hydroxyethyl)pyrazole-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(4R,5S)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(5,5-difluoro-6-oxopiperidin-3-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzamide;2-[(3R,4S)-3-fluoro-1-[2-(2-hydroxyethyl)pyrazole-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 2-[(4R,5S)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(5,5-difluoro-6-oxopiperidin-3-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzamide;2-[(3R,4S)-3-fluoro-1-[2-(2-hydroxyethyl)pyrazole-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is CC1(C)CN(C(=O)CC#N)C[C@H](F)[C@@H]1Oc1ccc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc1C#N.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)c2ccnn2CCO)C[C@H]1F.NC(=O)c1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CNC(=O)C(F)(F)C1.

What is the InChIKey of 2-[(4R,5S)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(5,5-difluoro-6-oxopiperidin-3-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzamide;2-[(3R,4S)-3-fluoro-1-[2-(2-hydroxyethyl)pyrazole-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The InChIKey is AKGKQWVZOSOHOF-QDLARVQJSA-N. The full InChI is InChI=1S/C35H38FN9O4.C34H37FN8O3.C29H31F2N7O4/c36-29-21-44(35(47)30-7-11-39-45(30)17-18-46)12-9-32(29)49-31-6-1-24(19-25(31)20-37)34-38-10-8-33(41-34)40-26-2-4-27(5-3-26)42-13-15-43(16-14-42)28-22-48-23-28;1-34(2)22-43(31(44)9-11-36)19-28(35)32(34)46-29-8-3-23(17-24(29)18-37)33-38-12-10-30(40-33)39-25-4-6-26(7-5-25)41-13-15-42(16-14-41)27-20-45-21-27;30-29(31)14-22(15-34-28(29)40)42-24-6-1-18(13-23(24)26(32)39)27-33-8-7-25(36-27)35-19-2-4-20(5-3-19)37-9-11-38(12-10-37)21-16-41-17-21/h1-8,10-11,19,28-29,32,46H,9,12-18,21-23H2,(H,38,40,41);3-8,10,12,17,27-28,32H,9,13-16,19-22H2,1-2H3,(H,38,39,40);1-8,13,21-22H,9-12,14-17H2,(H2,32,39)(H,34,40)(H,33,35,36)/t29-,32+;28-,32-;/m10./s1.

What are the key properties of 2-[(4R,5S)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(5,5-difluoro-6-oxopiperidin-3-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzamide;2-[(3R,4S)-3-fluoro-1-[2-(2-hydroxyethyl)pyrazole-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

2-[(4R,5S)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(5,5-difluoro-6-oxopiperidin-3-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzamide;2-[(3R,4S)-3-fluoro-1-[2-(2-hydroxyethyl)pyrazole-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 1872.07 g/mol, XLogP of 9.66, 26 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5S)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(5,5-difluoro-6-oxopiperidin-3-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzamide;2-[(3R,4S)-3-fluoro-1-[2-(2-hydroxyethyl)pyrazole-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 157141703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).