2-(cyclopropylmethoxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4,4-difluorocyclohexyl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile

C103H107F2N23O11S — CID 159570569

IUPAC2-(cyclopropylmethoxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4,4-difluorocyclohexyl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCS(=O)(=O)c1ccc(Nc2ccnc(-c3ccc(OC4CCN(C(=O)CO)CC4)c(C#N)c3)n2)cc1.Cn1ccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)n1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCC(F)(F)CC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OCC1CC1
InChIInChI=1S/C30H32F2N6O2.C28H30N6O2.C25H25N5O5S.C20H20N6O2/c31-30(32)10-7-26(8-11-30)40-27-6-1-21(17-22(27)18-33)29-34-12-9-28(36-29)35-23-2-4-24(5-3-23)37-13-15-38(16-14-37)25-19-39-20-25;29-16-22-15-21(3-8-26(22)36-17-20-1-2-20)28-30-10-9-27(32-28)31-23-4-6-24(7-5-23)33-11-13-34(14-12-33)25-18-35-19-25;1-36(33,34)21-5-3-19(4-6-21)28-23-8-11-27-25(29-23)17-2-7-22(18(14-17)15-26)35-20-9-12-30(13-10-20)24(32)16-31;1-26-9-5-19(25-26)23-18-4-8-22-20(24-18)14-2-3-17(15(12-14)13-21)28-16-6-10-27-11-7-16/h1-6,9,12,17,25-26H,7-8,10-11,13-16,19-20H2,(H,34,35,36);3-10,15,20,25H,1-2,11-14,17-19H2,(H,30,31,32);2-8,11,14,20,31H,9-10,12-13,16H2,1H3,(H,27,28,29);2-5,8-9,12,16H,6-7,10-11H2,1H3,(H,22,23,24,25)
InChIKeyMHTJPPGPGIDSCO-UHFFFAOYSA-N
MW1913.20 g/mol
LogP14.88
Rot. Bonds27

About 2-(cyclopropylmethoxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4,4-difluorocyclohexyl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile

2-(cyclopropylmethoxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4,4-difluorocyclohexyl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 159570569) has the molecular formula C103H107F2N23O11S and a molecular weight of 1913.20 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4,4-difluorocyclohexyl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4,4-difluorocyclohexyl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID159570569
Molecular FormulaC103H107F2N23O11S
Molecular Weight1913.20 g/mol
Exact Mass1911.82
IUPAC Name2-(cyclopropylmethoxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4,4-difluorocyclohexyl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCS(=O)(=O)c1ccc(Nc2ccnc(-c3ccc(OC4CCN(C(=O)CO)CC4)c(C#N)c3)n2)cc1.Cn1ccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)n1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCC(F)(F)CC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OCC1CC1
InChIInChI=1S/C30H32F2N6O2.C28H30N6O2.C25H25N5O5S.C20H20N6O2/c31-30(32)10-7-26(8-11-30)40-27-6-1-21(17-22(27)18-33)29-34-12-9-28(36-29)35-23-2-4-24(5-3-23)37-13-15-38(16-14-37)25-19-39-20-25;29-16-22-15-21(3-8-26(22)36-17-20-1-2-20)28-30-10-9-27(32-28)31-23-4-6-24(7-5-23)33-11-13-34(14-12-33)25-18-35-19-25;1-36(33,34)21-5-3-19(4-6-21)28-23-8-11-27-25(29-23)17-2-7-22(18(14-17)15-26)35-20-9-12-30(13-10-20)24(32)16-31;1-26-9-5-19(25-26)23-18-4-8-22-20(24-18)14-2-3-17(15(12-14)13-21)28-16-6-10-27-11-7-16/h1-6,9,12,17,25-26H,7-8,10-11,13-16,19-20H2,(H,34,35,36);3-10,15,20,25H,1-2,11-14,17-19H2,(H,30,31,32);2-8,11,14,20,31H,9-10,12-13,16H2,1H3,(H,27,28,29);2-5,8-9,12,16H,6-7,10-11H2,1H3,(H,22,23,24,25)
InChIKeyMHTJPPGPGIDSCO-UHFFFAOYSA-N
XLogP14.88
TPSA416.47 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds27
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001913.20
LogP ≤ 514.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 2-(cyclopropylmethoxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4,4-difluorocyclohexyl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4,4-difluorocyclohexyl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 2-(cyclopropylmethoxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4,4-difluorocyclohexyl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile (CID 159570569) is 2-(cyclopropylmethoxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4,4-difluorocyclohexyl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 2-(cyclopropylmethoxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4,4-difluorocyclohexyl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 2-(cyclopropylmethoxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4,4-difluorocyclohexyl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile is CS(=O)(=O)c1ccc(Nc2ccnc(-c3ccc(OC4CCN(C(=O)CO)CC4)c(C#N)c3)n2)cc1.Cn1ccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)n1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCC(F)(F)CC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OCC1CC1.
What is the InChIKey of 2-(cyclopropylmethoxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4,4-difluorocyclohexyl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is MHTJPPGPGIDSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O2.C28H30N6O2.C25H25N5O5S.C20H20N6O2/c31-30(32)10-7-26(8-11-30)40-27-6-1-21(17-22(27)18-33)29-34-12-9-28(36-29)35-23-2-4-24(5-3-23)37-13-15-38(16-14-37)25-19-39-20-25;29-16-22-15-21(3-8-26(22)36-17-20-1-2-20)28-30-10-9-27(32-28)31-23-4-6-24(7-5-23)33-11-13-34(14-12-33)25-18-35-19-25;1-36(33,34)21-5-3-19(4-6-21)28-23-8-11-27-25(29-23)17-2-7-22(18(14-17)15-26)35-20-9-12-30(13-10-20)24(32)16-31;1-26-9-5-19(25-26)23-18-4-8-22-20(24-18)14-2-3-17(15(12-14)13-21)28-16-6-10-27-11-7-16/h1-6,9,12,17,25-26H,7-8,10-11,13-16,19-20H2,(H,34,35,36);3-10,15,20,25H,1-2,11-14,17-19H2,(H,30,31,32);2-8,11,14,20,31H,9-10,12-13,16H2,1H3,(H,27,28,29);2-5,8-9,12,16H,6-7,10-11H2,1H3,(H,22,23,24,25).
What are the key properties of 2-(cyclopropylmethoxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4,4-difluorocyclohexyl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
2-(cyclopropylmethoxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4,4-difluorocyclohexyl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1913.20 g/mol, XLogP of 14.88, 27 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(4,4-difluorocyclohexyl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 159570569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).