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;2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

C98H110F5N21O15 — CID 158209179

IUPAC2-[(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;2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESCOc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)CCO)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.COc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.COc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H37F2N7O5.C33H38FN7O5.C32H35F2N7O5/c1-21(43)32(44)42-10-8-29(33(34,35)20-42)47-27-6-3-22(15-23(27)17-36)31-37-9-7-30(39-31)38-24-4-5-26(28(16-24)45-2)41-13-11-40(12-14-41)25-18-46-19-25;1-44-30-17-24(3-4-27(30)40-13-11-39(12-14-40)25-20-45-21-25)37-31-6-9-36-33(38-31)22-2-5-28(23(16-22)18-35)46-29-7-10-41(19-26(29)34)32(43)8-15-42;1-44-27-15-23(3-4-25(27)40-12-10-39(11-13-40)24-18-45-19-24)37-29-6-8-36-31(38-29)21-2-5-26(22(14-21)16-35)46-28-7-9-41(30(43)17-42)20-32(28,33)34/h3-7,9,15-16,21,25,29,43H,8,10-14,18-20H2,1-2H3,(H,37,38,39);2-6,9,16-17,25-26,29,42H,7-8,10-15,19-21H2,1H3,(H,36,37,38);2-6,8,14-15,24,28,42H,7,9-13,17-20H2,1H3,(H,36,37,38)/t21-,29-;26-,29+;28-/m010/s1
InChIKeyGBVZDIYOVZTCKX-GXQNMAKFSA-N
MW1917.08 g/mol
LogP9.17
Rot. Bonds28

About 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;2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

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;2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 158209179) has the molecular formula C98H110F5N21O15 and a molecular weight of 1917.08 g/mol. Its IUPAC name is 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;2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(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;2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
PubChem CID158209179
Molecular FormulaC98H110F5N21O15
Molecular Weight1917.08 g/mol
Exact Mass1915.84
IUPAC Name2-[(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;2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESCOc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)CCO)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.COc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.COc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H37F2N7O5.C33H38FN7O5.C32H35F2N7O5/c1-21(43)32(44)42-10-8-29(33(34,35)20-42)47-27-6-3-22(15-23(27)17-36)31-37-9-7-30(39-31)38-24-4-5-26(28(16-24)45-2)41-13-11-40(12-14-41)25-18-46-19-25;1-44-30-17-24(3-4-27(30)40-13-11-39(12-14-40)25-20-45-21-25)37-31-6-9-36-33(38-31)22-2-5-28(23(16-22)18-35)46-29-7-10-41(19-26(29)34)32(43)8-15-42;1-44-27-15-23(3-4-25(27)40-12-10-39(11-13-40)24-18-45-19-24)37-29-6-8-36-31(38-29)21-2-5-26(22(14-21)16-35)46-28-7-9-41(30(43)17-42)20-32(28,33)34/h3-7,9,15-16,21,25,29,43H,8,10-14,18-20H2,1-2H3,(H,37,38,39);2-6,9,16-17,25-26,29,42H,7-8,10-15,19-21H2,1H3,(H,36,37,38);2-6,8,14-15,24,28,42H,7,9-13,17-20H2,1H3,(H,36,37,38)/t21-,29-;26-,29+;28-/m010/s1
InChIKeyGBVZDIYOVZTCKX-GXQNMAKFSA-N
XLogP9.17
TPSA408.93 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds28
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001917.08
LogP ≤ 59.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 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;2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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;2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 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;2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 158209179) is 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;2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 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;2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 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;2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is COc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)CCO)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.COc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.COc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 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;2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is GBVZDIYOVZTCKX-GXQNMAKFSA-N. The full InChI is InChI=1S/C33H37F2N7O5.C33H38FN7O5.C32H35F2N7O5/c1-21(43)32(44)42-10-8-29(33(34,35)20-42)47-27-6-3-22(15-23(27)17-36)31-37-9-7-30(39-31)38-24-4-5-26(28(16-24)45-2)41-13-11-40(12-14-41)25-18-46-19-25;1-44-30-17-24(3-4-27(30)40-13-11-39(12-14-40)25-20-45-21-25)37-31-6-9-36-33(38-31)22-2-5-28(23(16-22)18-35)46-29-7-10-41(19-26(29)34)32(43)8-15-42;1-44-27-15-23(3-4-25(27)40-12-10-39(11-13-40)24-18-45-19-24)37-29-6-8-36-31(38-29)21-2-5-26(22(14-21)16-35)46-28-7-9-41(30(43)17-42)20-32(28,33)34/h3-7,9,15-16,21,25,29,43H,8,10-14,18-20H2,1-2H3,(H,37,38,39);2-6,9,16-17,25-26,29,42H,7-8,10-15,19-21H2,1H3,(H,36,37,38);2-6,8,14-15,24,28,42H,7,9-13,17-20H2,1H3,(H,36,37,38)/t21-,29-;26-,29+;28-/m010/s1.
What are the key properties of 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;2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
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;2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 1917.08 g/mol, XLogP of 9.17, 28 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 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;2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 158209179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).