4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]butanamide;N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]ethyl]-N,4-dimethylpiperazine-1-carboxamide;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(2-oxopiperidin-4-yl)methoxy]benzonitrile

C91H105N23O9 — CID 157311991

IUPAC4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]butanamide;N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]ethyl]-N,4-dimethylpiperazine-1-carboxamide;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(2-oxopiperidin-4-yl)methoxy]benzonitrile
SMILESCN1CCN(C(=O)N(C)CCOc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OCC1CCNC(=O)C1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OCCCC(N)=O
InChIInChI=1S/C33H41N9O3.C30H33N7O3.C28H31N7O3/c1-38-11-13-42(14-12-38)33(43)39(2)19-20-45-30-8-3-25(21-26(30)22-34)32-35-10-9-31(37-32)36-27-4-6-28(7-5-27)40-15-17-41(18-16-40)29-23-44-24-29;31-17-23-16-22(1-6-27(23)40-18-21-7-9-32-29(38)15-21)30-33-10-8-28(35-30)34-24-2-4-25(5-3-24)36-11-13-37(14-12-36)26-19-39-20-26;29-17-21-16-20(3-8-25(21)38-15-1-2-26(30)36)28-31-10-9-27(33-28)32-22-4-6-23(7-5-22)34-11-13-35(14-12-34)24-18-37-19-24/h3-10,21,29H,11-20,23-24H2,1-2H3,(H,35,36,37);1-6,8,10,16,21,26H,7,9,11-15,18-20H2,(H,32,38)(H,33,34,35);3-10,16,24H,1-2,11-15,18-19H2,(H2,30,36)(H,31,32,33)
InChIKeyBDDKUOXSPWZANV-UHFFFAOYSA-N
MW1664.99 g/mol
LogP9.07
Rot. Bonds27

About 4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]butanamide;N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]ethyl]-N,4-dimethylpiperazine-1-carboxamide;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(2-oxopiperidin-4-yl)methoxy]benzonitrile

4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]butanamide;N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]ethyl]-N,4-dimethylpiperazine-1-carboxamide;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(2-oxopiperidin-4-yl)methoxy]benzonitrile (PubChem CID 157311991) has the molecular formula C91H105N23O9 and a molecular weight of 1664.99 g/mol. Its IUPAC name is 4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]butanamide;N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]ethyl]-N,4-dimethylpiperazine-1-carboxamide;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(2-oxopiperidin-4-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]butanamide;N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]ethyl]-N,4-dimethylpiperazine-1-carboxamide;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(2-oxopiperidin-4-yl)methoxy]benzonitrile
PubChem CID157311991
Molecular FormulaC91H105N23O9
Molecular Weight1664.99 g/mol
Exact Mass1663.85
IUPAC Name4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]butanamide;N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]ethyl]-N,4-dimethylpiperazine-1-carboxamide;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(2-oxopiperidin-4-yl)methoxy]benzonitrile
SMILESCN1CCN(C(=O)N(C)CCOc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OCC1CCNC(=O)C1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OCCCC(N)=O
InChIInChI=1S/C33H41N9O3.C30H33N7O3.C28H31N7O3/c1-38-11-13-42(14-12-38)33(43)39(2)19-20-45-30-8-3-25(21-26(30)22-34)32-35-10-9-31(37-32)36-27-4-6-28(7-5-27)40-15-17-41(18-16-40)29-23-44-24-29;31-17-23-16-22(1-6-27(23)40-18-21-7-9-32-29(38)15-21)30-33-10-8-28(35-30)34-24-2-4-25(5-3-24)36-11-13-37(14-12-36)26-19-39-20-26;29-17-21-16-20(3-8-25(21)38-15-1-2-26(30)36)28-31-10-9-27(33-28)32-22-4-6-23(7-5-22)34-11-13-35(14-12-34)24-18-37-19-24/h3-10,21,29H,11-20,23-24H2,1-2H3,(H,35,36,37);1-6,8,10,16,21,26H,7,9,11-15,18-20H2,(H,32,38)(H,33,34,35);3-10,16,24H,1-2,11-15,18-19H2,(H2,30,36)(H,31,32,33)
InChIKeyBDDKUOXSPWZANV-UHFFFAOYSA-N
XLogP9.07
TPSA358.60 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001664.99
LogP ≤ 59.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]butanamide;N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]ethyl]-N,4-dimethylpiperazine-1-carboxamide;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(2-oxopiperidin-4-yl)methoxy]benzonitrile with MolForge

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Related Compounds

US10040781, Example 341
CID 118979898
US10040781, Example 117
CID 118978985
US10040781, Example 611
CID 118979076
US10040781, Example 340
CID 118979167
US10040781, Example 379
CID 118979334
US10040781, Example 337
CID 118979548
2-((5,5-Difluoro-6-oxopiperidin-3-yl)oxy)-5-(4-((4-(4-(oxetan-3-yl)piperazin-1-yl)phenyl)amino)-1,3,5-triazin-2-yl)benzonitrile
CID 118979727
US10040781, Example 550
CID 118980003
US10040781, Example 339
CID 118980072
2-(((3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl)oxy)-5-(4-((4-(4-(oxetan-3-yl)piperazin-1-yl)phenyl)amino)-1,3,5-triazin-2-yl)benzonitrile
CID 118980285
2-(((3R,4S)-3-fluoro-1-(pyridin-2-yl)piperidin-4-yl)oxy)-5-(4-((4-(4-(oxetan-3-yl)piperazin-1-yl)phenyl)amino)-1,3,5-triazin-2-yl)benzonitrile
CID 118980382
US10040781, Example 129
CID 121249098

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]butanamide;N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]ethyl]-N,4-dimethylpiperazine-1-carboxamide;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(2-oxopiperidin-4-yl)methoxy]benzonitrile?
The IUPAC name of 4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]butanamide;N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]ethyl]-N,4-dimethylpiperazine-1-carboxamide;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(2-oxopiperidin-4-yl)methoxy]benzonitrile (CID 157311991) is 4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]butanamide;N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]ethyl]-N,4-dimethylpiperazine-1-carboxamide;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(2-oxopiperidin-4-yl)methoxy]benzonitrile.
What is the SMILES notation for 4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]butanamide;N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]ethyl]-N,4-dimethylpiperazine-1-carboxamide;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(2-oxopiperidin-4-yl)methoxy]benzonitrile?
The canonical SMILES for 4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]butanamide;N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]ethyl]-N,4-dimethylpiperazine-1-carboxamide;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(2-oxopiperidin-4-yl)methoxy]benzonitrile is CN1CCN(C(=O)N(C)CCOc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OCC1CCNC(=O)C1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OCCCC(N)=O.
What is the InChIKey of 4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]butanamide;N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]ethyl]-N,4-dimethylpiperazine-1-carboxamide;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(2-oxopiperidin-4-yl)methoxy]benzonitrile?
The InChIKey is BDDKUOXSPWZANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O3.C30H33N7O3.C28H31N7O3/c1-38-11-13-42(14-12-38)33(43)39(2)19-20-45-30-8-3-25(21-26(30)22-34)32-35-10-9-31(37-32)36-27-4-6-28(7-5-27)40-15-17-41(18-16-40)29-23-44-24-29;31-17-23-16-22(1-6-27(23)40-18-21-7-9-32-29(38)15-21)30-33-10-8-28(35-30)34-24-2-4-25(5-3-24)36-11-13-37(14-12-36)26-19-39-20-26;29-17-21-16-20(3-8-25(21)38-15-1-2-26(30)36)28-31-10-9-27(33-28)32-22-4-6-23(7-5-22)34-11-13-35(14-12-34)24-18-37-19-24/h3-10,21,29H,11-20,23-24H2,1-2H3,(H,35,36,37);1-6,8,10,16,21,26H,7,9,11-15,18-20H2,(H,32,38)(H,33,34,35);3-10,16,24H,1-2,11-15,18-19H2,(H2,30,36)(H,31,32,33).
What are the key properties of 4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]butanamide;N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]ethyl]-N,4-dimethylpiperazine-1-carboxamide;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(2-oxopiperidin-4-yl)methoxy]benzonitrile?
4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]butanamide;N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]ethyl]-N,4-dimethylpiperazine-1-carboxamide;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(2-oxopiperidin-4-yl)methoxy]benzonitrile has a molecular weight of 1664.99 g/mol, XLogP of 9.07, 27 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]butanamide;N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]ethyl]-N,4-dimethylpiperazine-1-carboxamide;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(2-oxopiperidin-4-yl)methoxy]benzonitrile is sourced from PubChem (CID 157311991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).