N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]phenyl]cyclopropanecarboxamide;N-[4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-N-methylpiperidine-1-carboxamide;5-[4-[4-(1-isocyanoethyl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile

C106H106N24O10 — CID 159011044

IUPACN-[2-cyano-4-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]phenyl]cyclopropanecarboxamide;N-[4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-N-methylpiperidine-1-carboxamide;5-[4-[4-(1-isocyanoethyl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESC=CC(=O)Nc1ccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.CNC(=O)N1CCC(Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1NC(=O)C1CC1.[C-]#[N+]C(C)c1ccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1
InChIInChI=1S/C31H36N8O3.C25H24N6O2.C25H23N5O3.C25H23N5O2/c1-33-31(40)39-12-9-27(10-13-39)42-28-7-2-22(18-23(28)19-32)30-34-11-8-29(36-30)35-24-3-5-25(6-4-24)37-14-16-38(17-15-37)26-20-41-21-26;26-16-19-15-18(3-8-22(19)29-25(32)17-1-2-17)24-27-10-9-23(30-24)28-20-4-6-21(7-5-20)31-11-13-33-14-12-31;1-2-24(31)29-20-6-4-19(5-7-20)28-23-9-12-27-25(30-23)17-3-8-22(18(15-17)16-26)33-21-10-13-32-14-11-21;1-17(27-2)18-3-6-21(7-4-18)29-24-9-12-28-25(30-24)19-5-8-23(20(15-19)16-26)32-22-10-13-31-14-11-22/h2-8,11,18,26-27H,9-10,12-17,20-21H2,1H3,(H,33,40)(H,34,35,36);3-10,15,17H,1-2,11-14H2,(H,29,32)(H,27,28,30);2-9,12,15,21H,1,10-11,13-14H2,(H,29,31)(H,27,28,30);3-9,12,15,17,22H,10-11,13-14H2,1H3,(H,28,29,30)
InChIKeyJSMIMBMGZBSHRG-UHFFFAOYSA-N
MW1876.17 g/mol
LogP17.14
Rot. Bonds26

About N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]phenyl]cyclopropanecarboxamide;N-[4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-N-methylpiperidine-1-carboxamide;5-[4-[4-(1-isocyanoethyl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile

N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]phenyl]cyclopropanecarboxamide;N-[4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-N-methylpiperidine-1-carboxamide;5-[4-[4-(1-isocyanoethyl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 159011044) has the molecular formula C106H106N24O10 and a molecular weight of 1876.17 g/mol. Its IUPAC name is N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]phenyl]cyclopropanecarboxamide;N-[4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-N-methylpiperidine-1-carboxamide;5-[4-[4-(1-isocyanoethyl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound NameN-[2-cyano-4-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]phenyl]cyclopropanecarboxamide;N-[4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-N-methylpiperidine-1-carboxamide;5-[4-[4-(1-isocyanoethyl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID159011044
Molecular FormulaC106H106N24O10
Molecular Weight1876.17 g/mol
Exact Mass1874.85
IUPAC NameN-[2-cyano-4-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]phenyl]cyclopropanecarboxamide;N-[4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-N-methylpiperidine-1-carboxamide;5-[4-[4-(1-isocyanoethyl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESC=CC(=O)Nc1ccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.CNC(=O)N1CCC(Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1NC(=O)C1CC1.[C-]#[N+]C(C)c1ccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1
InChIInChI=1S/C31H36N8O3.C25H24N6O2.C25H23N5O3.C25H23N5O2/c1-33-31(40)39-12-9-27(10-13-39)42-28-7-2-22(18-23(28)19-32)30-34-11-8-29(36-30)35-24-3-5-25(6-4-24)37-14-16-38(17-15-37)26-20-41-21-26;26-16-19-15-18(3-8-22(19)29-25(32)17-1-2-17)24-27-10-9-23(30-24)28-20-4-6-21(7-5-20)31-11-13-33-14-12-31;1-2-24(31)29-20-6-4-19(5-7-20)28-23-9-12-27-25(30-23)17-3-8-22(18(15-17)16-26)33-21-10-13-32-14-11-21;1-17(27-2)18-3-6-21(7-4-18)29-24-9-12-28-25(30-24)19-5-8-23(20(15-19)16-26)32-22-10-13-31-14-11-22/h2-8,11,18,26-27H,9-10,12-17,20-21H2,1H3,(H,33,40)(H,34,35,36);3-10,15,17H,1-2,11-14H2,(H,29,32)(H,27,28,30);2-9,12,15,21H,1,10-11,13-14H2,(H,29,31)(H,27,28,30);3-9,12,15,17,22H,10-11,13-14H2,1H3,(H,28,29,30)
InChIKeyJSMIMBMGZBSHRG-UHFFFAOYSA-N
XLogP17.14
TPSA415.63 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds26
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001876.17
LogP ≤ 517.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]phenyl]cyclopropanecarboxamide;N-[4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-N-methylpiperidine-1-carboxamide;5-[4-[4-(1-isocyanoethyl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Related Compounds

US10040781, Example 341
CID 118979898
US10040781, Example 340
CID 118979167
US10040781, Example 379
CID 118979334
2-(((3R,4S)-3-fluoro-1-(pyrazine-2-carbonyl)piperidin-4-yl)oxy)-5-(4-((4-(4-(oxetan-3-yl)piperazin-1-yl)phenyl)amino)-1,3,5-triazin-2-yl)benzonitrile
CID 118979336
US10040781, Example 337
CID 118979548
US10040781, Example 339
CID 118980072
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
US10253019, Example 390
CID 138525400
2-((1-(1H-pyrrole-3-carbonyl)piperidin-4-yl)oxy)-5-(4-((4-(4-(oxetan-3-yl)piperazin-1-yl)phenyl)amino)-1,3,5-triazin-2-yl)benzonitrile
CID 118979901
US10040781, Example 598
CID 121249103
US10040781, Example 595
CID 121249107
2-(((3R,4S)-1-(3-aminoisonicotinoyl)-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 118980412

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]phenyl]cyclopropanecarboxamide;N-[4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-N-methylpiperidine-1-carboxamide;5-[4-[4-(1-isocyanoethyl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]phenyl]cyclopropanecarboxamide;N-[4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-N-methylpiperidine-1-carboxamide;5-[4-[4-(1-isocyanoethyl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile (CID 159011044) is N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]phenyl]cyclopropanecarboxamide;N-[4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-N-methylpiperidine-1-carboxamide;5-[4-[4-(1-isocyanoethyl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]phenyl]cyclopropanecarboxamide;N-[4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-N-methylpiperidine-1-carboxamide;5-[4-[4-(1-isocyanoethyl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]phenyl]cyclopropanecarboxamide;N-[4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-N-methylpiperidine-1-carboxamide;5-[4-[4-(1-isocyanoethyl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile is C=CC(=O)Nc1ccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.CNC(=O)N1CCC(Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1NC(=O)C1CC1.[C-]#[N+]C(C)c1ccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.
What is the InChIKey of N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]phenyl]cyclopropanecarboxamide;N-[4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-N-methylpiperidine-1-carboxamide;5-[4-[4-(1-isocyanoethyl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is JSMIMBMGZBSHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O3.C25H24N6O2.C25H23N5O3.C25H23N5O2/c1-33-31(40)39-12-9-27(10-13-39)42-28-7-2-22(18-23(28)19-32)30-34-11-8-29(36-30)35-24-3-5-25(6-4-24)37-14-16-38(17-15-37)26-20-41-21-26;26-16-19-15-18(3-8-22(19)29-25(32)17-1-2-17)24-27-10-9-23(30-24)28-20-4-6-21(7-5-20)31-11-13-33-14-12-31;1-2-24(31)29-20-6-4-19(5-7-20)28-23-9-12-27-25(30-23)17-3-8-22(18(15-17)16-26)33-21-10-13-32-14-11-21;1-17(27-2)18-3-6-21(7-4-18)29-24-9-12-28-25(30-24)19-5-8-23(20(15-19)16-26)32-22-10-13-31-14-11-22/h2-8,11,18,26-27H,9-10,12-17,20-21H2,1H3,(H,33,40)(H,34,35,36);3-10,15,17H,1-2,11-14H2,(H,29,32)(H,27,28,30);2-9,12,15,21H,1,10-11,13-14H2,(H,29,31)(H,27,28,30);3-9,12,15,17,22H,10-11,13-14H2,1H3,(H,28,29,30).
What are the key properties of N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]phenyl]cyclopropanecarboxamide;N-[4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-N-methylpiperidine-1-carboxamide;5-[4-[4-(1-isocyanoethyl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]phenyl]cyclopropanecarboxamide;N-[4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-N-methylpiperidine-1-carboxamide;5-[4-[4-(1-isocyanoethyl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1876.17 g/mol, XLogP of 17.14, 26 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]phenyl]cyclopropanecarboxamide;N-[4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-N-methylpiperidine-1-carboxamide;5-[4-[4-(1-isocyanoethyl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 159011044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).