2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[4-(methylsulfonimidoyl)anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(3-methoxy-4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(3S)-oxane-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4-methylsulfonylphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-4-amine

C110H117F4N23O16S3 — CID 160599033

About 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[4-(methylsulfonimidoyl)anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(3-methoxy-4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(3S)-oxane-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4-methylsulfonylphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-4-amine

2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[4-(methylsulfonimidoyl)anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(3-methoxy-4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(3S)-oxane-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4-methylsulfonylphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-4-amine (PubChem CID 160599033) has the molecular formula C110H117F4N23O16S3 and a molecular weight of 2189.48 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[4-(methylsulfonimidoyl)anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(3-methoxy-4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(3S)-oxane-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4-methylsulfonylphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[4-(methylsulfonimidoyl)anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(3-methoxy-4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(3S)-oxane-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4-methylsulfonylphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-4-amine
• PubChem CID: 160599033
• Molecular Formula: C110H117F4N23O16S3
• Molecular Weight: 2189.48 g/mol
• Exact Mass: 2187.81
• IUPAC Name: 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[4-(methylsulfonimidoyl)anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(3-methoxy-4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(3S)-oxane-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4-methylsulfonylphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-4-amine
• SMILES: COc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)ccc1S(C)(=O)=O.CS(=O)(=O)c1ccc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)[C@H]2CCCOC2)C[C@H]1F.[H]N=S(C)(=O)c1ccc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C=O)CC4(F)F)c(C#N)c3)n2)cc1
• InChI: InChI=1S/C35H40FN7O4.C27H28FN5O6S.C24H22F2N6O3S.C24H27N5O3S/c36-30-20-43(35(44)25-2-1-17-45-21-25)12-10-32(30)47-31-8-3-24(18-26(31)19-37)34-38-11-9-33(40-34)39-27-4-6-28(7-5-27)41-13-15-42(16-14-41)29-22-46-23-29;1-16(34)27(35)33-11-9-22(20(28)15-33)39-21-6-4-17(12-18(21)14-29)26-30-10-8-25(32-26)31-19-5-7-24(40(3,36)37)23(13-19)38-2;1-36(28,34)19-5-3-18(4-6-19)30-22-8-10-29-23(31-22)16-2-7-20(17(12-16)13-27)35-21-9-11-32(15-33)14-24(21,25)26;1-33(30,31)22-8-2-18(3-9-22)24-25-11-10-23(27-24)26-19-4-6-20(7-5-19)28-12-14-29(15-13-28)21-16-32-17-21/h3-9,11,18,25,29-30,32H,1-2,10,12-17,20-23H2,(H,38,39,40);4-8,10,12-13,16,20,22,34H,9,11,15H2,1-3H3,(H,30,31,32);2-8,10,12,15,21,28H,9,11,14H2,1H3,(H,29,30,31);2-11,21H,12-17H2,1H3,(H,25,26,27)/t25-,30+,32-;16-,20+,22-;21-,36?;/m000./s1
• InChIKey: REAHYQPRUWLXTN-AOULZHETSA-N
• XLogP: 13.74
• TPSA: 490.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2189.48
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[4-(methylsulfonimidoyl)anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(3-methoxy-4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(3S)-oxane-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4-methylsulfonylphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-4-amine?

The IUPAC name of 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[4-(methylsulfonimidoyl)anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(3-methoxy-4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(3S)-oxane-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4-methylsulfonylphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-4-amine (CID 160599033) is 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[4-(methylsulfonimidoyl)anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(3-methoxy-4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(3S)-oxane-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4-methylsulfonylphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-4-amine.

What is the SMILES notation for 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[4-(methylsulfonimidoyl)anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(3-methoxy-4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(3S)-oxane-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4-methylsulfonylphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-4-amine?

The canonical SMILES for 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[4-(methylsulfonimidoyl)anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(3-methoxy-4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(3S)-oxane-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4-methylsulfonylphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-4-amine is COc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)ccc1S(C)(=O)=O.CS(=O)(=O)c1ccc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)[C@H]2CCCOC2)C[C@H]1F.[H]N=S(C)(=O)c1ccc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C=O)CC4(F)F)c(C#N)c3)n2)cc1.

What is the InChIKey of 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[4-(methylsulfonimidoyl)anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(3-methoxy-4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(3S)-oxane-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4-methylsulfonylphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-4-amine?

The InChIKey is REAHYQPRUWLXTN-AOULZHETSA-N. The full InChI is InChI=1S/C35H40FN7O4.C27H28FN5O6S.C24H22F2N6O3S.C24H27N5O3S/c36-30-20-43(35(44)25-2-1-17-45-21-25)12-10-32(30)47-31-8-3-24(18-26(31)19-37)34-38-11-9-33(40-34)39-27-4-6-28(7-5-27)41-13-15-42(16-14-41)29-22-46-23-29;1-16(34)27(35)33-11-9-22(20(28)15-33)39-21-6-4-17(12-18(21)14-29)26-30-10-8-25(32-26)31-19-5-7-24(40(3,36)37)23(13-19)38-2;1-36(28,34)19-5-3-18(4-6-19)30-22-8-10-29-23(31-22)16-2-7-20(17(12-16)13-27)35-21-9-11-32(15-33)14-24(21,25)26;1-33(30,31)22-8-2-18(3-9-22)24-25-11-10-23(27-24)26-19-4-6-20(7-5-19)28-12-14-29(15-13-28)21-16-32-17-21/h3-9,11,18,25,29-30,32H,1-2,10,12-17,20-23H2,(H,38,39,40);4-8,10,12-13,16,20,22,34H,9,11,15H2,1-3H3,(H,30,31,32);2-8,10,12,15,21,28H,9,11,14H2,1H3,(H,29,30,31);2-11,21H,12-17H2,1H3,(H,25,26,27)/t25-,30+,32-;16-,20+,22-;21-,36?;/m000./s1.

What are the key properties of 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[4-(methylsulfonimidoyl)anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(3-methoxy-4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(3S)-oxane-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4-methylsulfonylphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-4-amine?

2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[4-(methylsulfonimidoyl)anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(3-methoxy-4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(3S)-oxane-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4-methylsulfonylphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-4-amine has a molecular weight of 2189.48 g/mol, XLogP of 13.74, 29 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[4-(methylsulfonimidoyl)anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(3-methoxy-4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-[(3S)-oxane-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4-methylsulfonylphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-4-amine is sourced from PubChem (CID 160599033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).