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;5-[4-[[3-fluoro-5-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile

C108H117F3N24O10 — CID 159380275

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;5-[4-[[3-fluoro-5-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)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;5-[4-[[3-fluoro-5-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 159380275) has the molecular formula C108H117F3N24O10 and a molecular weight of 1968.28 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;5-[4-[[3-fluoro-5-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 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;5-[4-[[3-fluoro-5-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 159380275
• Molecular Formula: C108H117F3N24O10
• Molecular Weight: 1968.28 g/mol
• Exact Mass: 1966.93
• IUPAC Name: 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;5-[4-[[3-fluoro-5-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: COC1CC(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)=CC(F)=C1N1CCN(C2COC2)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
• InChI: InChI=1S/C30H32F2N6O2.C30H35FN6O4.C28H30N6O2.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;1-38-27-16-22(15-25(31)29(27)37-10-8-36(9-11-37)23-18-40-19-23)34-28-4-7-33-30(35-28)20-2-3-26(21(14-20)17-32)41-24-5-12-39-13-6-24;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;1-26-9-5-19(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);2-4,7,14-15,23-24,27H,5-6,8-13,16,18-19H2,1H3,(H,33,34,35);3-10,15,20,25H,1-2,11-14,17-19H2,(H,30,31,32);2-5,8-9,12,16H,6-7,10-11H2,1H3,(H,22,23,24,25)
• InChIKey: LKUYBWWLBYPEPM-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 375.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 28
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1968.28
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

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;5-[4-[[3-fluoro-5-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)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;5-[4-[[3-fluoro-5-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile (CID 159380275) 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;5-[4-[[3-fluoro-5-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)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;5-[4-[[3-fluoro-5-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)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;5-[4-[[3-fluoro-5-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile is COC1CC(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)=CC(F)=C1N1CCN(C2COC2)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;5-[4-[[3-fluoro-5-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is LKUYBWWLBYPEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O2.C30H35FN6O4.C28H30N6O2.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;1-38-27-16-22(15-25(31)29(27)37-10-8-36(9-11-37)23-18-40-19-23)34-28-4-7-33-30(35-28)20-2-3-26(21(14-20)17-32)41-24-5-12-39-13-6-24;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;1-26-9-5-19(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);2-4,7,14-15,23-24,27H,5-6,8-13,16,18-19H2,1H3,(H,33,34,35);3-10,15,20,25H,1-2,11-14,17-19H2,(H,30,31,32);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;5-[4-[[3-fluoro-5-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)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;5-[4-[[3-fluoro-5-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1968.28 g/mol, XLogP of 15.84, 28 rotatable bonds, 4 hydrogen bond donors, and 34 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;5-[4-[[3-fluoro-5-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 159380275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).