(3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-3-fluoro-N-(2-hydroxyethyl)piperidine-1-carboxamide;2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(4S,5R)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

C97H109F5N22O12 — CID 162230054

About (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-3-fluoro-N-(2-hydroxyethyl)piperidine-1-carboxamide;2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(4S,5R)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

(3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-3-fluoro-N-(2-hydroxyethyl)piperidine-1-carboxamide;2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(4S,5R)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 162230054) has the molecular formula C97H109F5N22O12 and a molecular weight of 1870.07 g/mol. Its IUPAC name is (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-3-fluoro-N-(2-hydroxyethyl)piperidine-1-carboxamide;2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(4S,5R)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-3-fluoro-N-(2-hydroxyethyl)piperidine-1-carboxamide;2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(4S,5R)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
• PubChem CID: 162230054
• Molecular Formula: C97H109F5N22O12
• Molecular Weight: 1870.07 g/mol
• Exact Mass: 1868.85
• IUPAC Name: (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-3-fluoro-N-(2-hydroxyethyl)piperidine-1-carboxamide;2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(4S,5R)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
• SMILES: C[C@H](O)C(=O)N1C[C@@H](C)[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C(F)(F)C1.C[C@H]1CN(C(=O)CO)CC(F)(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)NCCO)C[C@H]1F
• InChI: InChI=1S/C33H37F2N7O4.C32H35F2N7O4.C32H37FN8O4/c1-21-17-42(32(44)22(2)43)20-33(34,35)30(21)46-28-8-3-23(15-24(28)16-36)31-37-10-9-29(39-31)38-25-4-6-26(7-5-25)40-11-13-41(14-12-40)27-18-45-19-27;1-21-16-41(29(43)17-42)20-32(33,34)30(21)45-27-7-2-22(14-23(27)15-35)31-36-9-8-28(38-31)37-24-3-5-25(6-4-24)39-10-12-40(13-11-39)26-18-44-19-26;33-27-19-41(32(43)36-10-16-42)11-8-29(27)45-28-6-1-22(17-23(28)18-34)31-35-9-7-30(38-31)37-24-2-4-25(5-3-24)39-12-14-40(15-13-39)26-20-44-21-26/h3-10,15,21-22,27,30,43H,11-14,17-20H2,1-2H3,(H,37,38,39);2-9,14,21,26,30,42H,10-13,16-20H2,1H3,(H,36,37,38);1-7,9,17,26-27,29,42H,8,10-16,19-21H2,(H,36,43)(H,35,37,38)/t21-,22+,30+;21-,30-;27-,29+/m101/s1
• InChIKey: ZVHKZRZPJSWACZ-BLUXWETPSA-N
• XLogP: 9.43
• TPSA: 393.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1870.07
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-3-fluoro-N-(2-hydroxyethyl)piperidine-1-carboxamide;2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(4S,5R)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The IUPAC name of (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-3-fluoro-N-(2-hydroxyethyl)piperidine-1-carboxamide;2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(4S,5R)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 162230054) is (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-3-fluoro-N-(2-hydroxyethyl)piperidine-1-carboxamide;2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(4S,5R)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

What is the SMILES notation for (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-3-fluoro-N-(2-hydroxyethyl)piperidine-1-carboxamide;2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(4S,5R)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The canonical SMILES for (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-3-fluoro-N-(2-hydroxyethyl)piperidine-1-carboxamide;2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(4S,5R)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is C[C@H](O)C(=O)N1C[C@@H](C)[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C(F)(F)C1.C[C@H]1CN(C(=O)CO)CC(F)(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)NCCO)C[C@H]1F.

What is the InChIKey of (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-3-fluoro-N-(2-hydroxyethyl)piperidine-1-carboxamide;2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(4S,5R)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The InChIKey is ZVHKZRZPJSWACZ-BLUXWETPSA-N. The full InChI is InChI=1S/C33H37F2N7O4.C32H35F2N7O4.C32H37FN8O4/c1-21-17-42(32(44)22(2)43)20-33(34,35)30(21)46-28-8-3-23(15-24(28)16-36)31-37-10-9-29(39-31)38-25-4-6-26(7-5-25)40-11-13-41(14-12-40)27-18-45-19-27;1-21-16-41(29(43)17-42)20-32(33,34)30(21)45-27-7-2-22(14-23(27)15-35)31-36-9-8-28(38-31)37-24-3-5-25(6-4-24)39-10-12-40(13-11-39)26-18-44-19-26;33-27-19-41(32(43)36-10-16-42)11-8-29(27)45-28-6-1-22(17-23(28)18-34)31-35-9-7-30(38-31)37-24-2-4-25(5-3-24)39-12-14-40(15-13-39)26-20-44-21-26/h3-10,15,21-22,27,30,43H,11-14,17-20H2,1-2H3,(H,37,38,39);2-9,14,21,26,30,42H,10-13,16-20H2,1H3,(H,36,37,38);1-7,9,17,26-27,29,42H,8,10-16,19-21H2,(H,36,43)(H,35,37,38)/t21-,22+,30+;21-,30-;27-,29+/m101/s1.

What are the key properties of (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-3-fluoro-N-(2-hydroxyethyl)piperidine-1-carboxamide;2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(4S,5R)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

(3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-3-fluoro-N-(2-hydroxyethyl)piperidine-1-carboxamide;2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(4S,5R)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 1870.07 g/mol, XLogP of 9.43, 25 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-3-fluoro-N-(2-hydroxyethyl)piperidine-1-carboxamide;2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(4S,5R)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 162230054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).