3-[[2-cyano-4-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]phenoxy]methyl]oxetane-3-carbonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-formylpiperazin-1-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile

C93H99F2N19O11 — CID 158484038

IUPAC3-[[2-cyano-4-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]phenoxy]methyl]oxetane-3-carbonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-formylpiperazin-1-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile
SMILESCOCC(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(C5CCN(C=O)CC5)c(C)c4)n3)cc2C#N)[C@H](F)C1.Cc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C=O)CC1.N#Cc1cc(-c2nccc(Nc3ccc(C4CCN(C5COC5)CC4)cc3)n2)ccc1OCC1(C#N)COC1
InChIInChI=1S/C32H35FN6O4.C31H34FN7O4.C30H30N6O3/c1-21-15-25(4-5-26(21)22-8-12-38(20-40)13-9-22)36-30-7-11-35-32(37-30)23-3-6-28(24(16-23)17-34)43-29-10-14-39(18-27(29)33)31(41)19-42-2;1-20-15-24(4-5-26(20)38-13-11-37(19-40)12-14-38)35-29-7-9-34-30(36-29)22-3-6-27(23(16-22)17-33)43-28-8-10-39(18-25(28)32)31(42)21(2)41;31-14-24-13-23(3-6-27(24)39-20-30(17-32)18-38-19-30)29-33-10-7-28(35-29)34-25-4-1-21(2-5-25)22-8-11-36(12-9-22)26-15-37-16-26/h3-7,11,15-16,20,22,27,29H,8-10,12-14,18-19H2,1-2H3,(H,35,36,37);3-7,9,15-16,19,21,25,28,41H,8,10-14,18H2,1-2H3,(H,34,35,36);1-7,10,13,22,26H,8-9,11-12,15-16,18-20H2,(H,33,34,35)/t27-,29+;21-,25+,28-;/m10./s1
InChIKeyHHWHEZBTEGSENB-INBZWKGUSA-N
MW1696.93 g/mol
LogP11.67
Rot. Bonds25

About 3-[[2-cyano-4-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]phenoxy]methyl]oxetane-3-carbonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-formylpiperazin-1-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile

3-[[2-cyano-4-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]phenoxy]methyl]oxetane-3-carbonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-formylpiperazin-1-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile (PubChem CID 158484038) has the molecular formula C93H99F2N19O11 and a molecular weight of 1696.93 g/mol. Its IUPAC name is 3-[[2-cyano-4-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]phenoxy]methyl]oxetane-3-carbonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-formylpiperazin-1-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[[2-cyano-4-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]phenoxy]methyl]oxetane-3-carbonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-formylpiperazin-1-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile
PubChem CID158484038
Molecular FormulaC93H99F2N19O11
Molecular Weight1696.93 g/mol
Exact Mass1695.77
IUPAC Name3-[[2-cyano-4-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]phenoxy]methyl]oxetane-3-carbonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-formylpiperazin-1-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile
SMILESCOCC(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(C5CCN(C=O)CC5)c(C)c4)n3)cc2C#N)[C@H](F)C1.Cc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C=O)CC1.N#Cc1cc(-c2nccc(Nc3ccc(C4CCN(C5COC5)CC4)cc3)n2)ccc1OCC1(C#N)COC1
InChIInChI=1S/C32H35FN6O4.C31H34FN7O4.C30H30N6O3/c1-21-15-25(4-5-26(21)22-8-12-38(20-40)13-9-22)36-30-7-11-35-32(37-30)23-3-6-28(24(16-23)17-34)43-29-10-14-39(18-27(29)33)31(41)19-42-2;1-20-15-24(4-5-26(20)38-13-11-37(19-40)12-14-38)35-29-7-9-34-30(36-29)22-3-6-27(23(16-22)17-33)43-28-8-10-39(18-25(28)32)31(42)21(2)41;31-14-24-13-23(3-6-27(24)39-20-30(17-32)18-38-19-30)29-33-10-7-28(35-29)34-25-4-1-21(2-5-25)22-8-11-36(12-9-22)26-15-37-16-26/h3-7,11,15-16,20,22,27,29H,8-10,12-14,18-19H2,1-2H3,(H,35,36,37);3-7,9,15-16,19,21,25,28,41H,8,10-14,18H2,1-2H3,(H,34,35,36);1-7,10,13,22,26H,8-9,11-12,15-16,18-20H2,(H,33,34,35)/t27-,29+;21-,25+,28-;/m10./s1
InChIKeyHHWHEZBTEGSENB-INBZWKGUSA-N
XLogP11.67
TPSA371.92 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001696.93
LogP ≤ 511.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 3-[[2-cyano-4-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]phenoxy]methyl]oxetane-3-carbonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-formylpiperazin-1-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile with MolForge

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Related Compounds

US10040781, Example 371
CID 118980052
2-(((3R,4S)-3-fluoro-1-((S)-2-hydroxypropanoyl)piperidin-4-yl)oxy)-5-(4-((3-methyl-4-(4-(oxetan-3-yl)piperazin-1-yl)phenyl)amino)-1,3,5-triazin-2-yl)benzonitrile
CID 121246819
US10040781, Example 370
CID 118979202
US10040781, Example 379
CID 118979334
US10040781, Example 358
CID 118979518
US10040781, Example 369
CID 121262082
US11440899, Example 78
CID 138571162
US11440899, Example 77
CID 138571191
US11440899, Example 84
CID 138571328
US11440899, Example 68
CID 138571335
US11440899, Example 70
CID 138571337
US11440899, Example 71
CID 138571338

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyano-4-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]phenoxy]methyl]oxetane-3-carbonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-formylpiperazin-1-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[[2-cyano-4-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]phenoxy]methyl]oxetane-3-carbonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-formylpiperazin-1-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile (CID 158484038) is 3-[[2-cyano-4-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]phenoxy]methyl]oxetane-3-carbonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-formylpiperazin-1-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[[2-cyano-4-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]phenoxy]methyl]oxetane-3-carbonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-formylpiperazin-1-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[[2-cyano-4-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]phenoxy]methyl]oxetane-3-carbonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-formylpiperazin-1-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile is COCC(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(C5CCN(C=O)CC5)c(C)c4)n3)cc2C#N)[C@H](F)C1.Cc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C=O)CC1.N#Cc1cc(-c2nccc(Nc3ccc(C4CCN(C5COC5)CC4)cc3)n2)ccc1OCC1(C#N)COC1.
What is the InChIKey of 3-[[2-cyano-4-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]phenoxy]methyl]oxetane-3-carbonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-formylpiperazin-1-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is HHWHEZBTEGSENB-INBZWKGUSA-N. The full InChI is InChI=1S/C32H35FN6O4.C31H34FN7O4.C30H30N6O3/c1-21-15-25(4-5-26(21)22-8-12-38(20-40)13-9-22)36-30-7-11-35-32(37-30)23-3-6-28(24(16-23)17-34)43-29-10-14-39(18-27(29)33)31(41)19-42-2;1-20-15-24(4-5-26(20)38-13-11-37(19-40)12-14-38)35-29-7-9-34-30(36-29)22-3-6-27(23(16-22)17-33)43-28-8-10-39(18-25(28)32)31(42)21(2)41;31-14-24-13-23(3-6-27(24)39-20-30(17-32)18-38-19-30)29-33-10-7-28(35-29)34-25-4-1-21(2-5-25)22-8-11-36(12-9-22)26-15-37-16-26/h3-7,11,15-16,20,22,27,29H,8-10,12-14,18-19H2,1-2H3,(H,35,36,37);3-7,9,15-16,19,21,25,28,41H,8,10-14,18H2,1-2H3,(H,34,35,36);1-7,10,13,22,26H,8-9,11-12,15-16,18-20H2,(H,33,34,35)/t27-,29+;21-,25+,28-;/m10./s1.
What are the key properties of 3-[[2-cyano-4-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]phenoxy]methyl]oxetane-3-carbonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-formylpiperazin-1-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile?
3-[[2-cyano-4-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]phenoxy]methyl]oxetane-3-carbonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-formylpiperazin-1-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 1696.93 g/mol, XLogP of 11.67, 25 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyano-4-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]phenoxy]methyl]oxetane-3-carbonitrile;2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-formylpiperazin-1-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 158484038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).