4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxybenzamide;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile

C86H93N17O13 — CID 157110892

About 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxybenzamide;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile

4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxybenzamide;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 157110892) has the molecular formula C86H93N17O13 and a molecular weight of 1572.80 g/mol. Its IUPAC name is 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxybenzamide;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxybenzamide;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 157110892
• Molecular Formula: C86H93N17O13
• Molecular Weight: 1572.80 g/mol
• Exact Mass: 1571.71
• IUPAC Name: 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxybenzamide;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: COc1cc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1C(N)=O.COc1cc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1C1CCN(C2COC2)CC1.COc1cc(Nc2ccnc(-c3ccc(O[C@@H]4CCN(C(=O)CO)C4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C31H35N7O5.C31H35N5O4.C24H23N5O4/c1-41-28-15-23(3-4-26(28)37-12-10-36(11-13-37)24-19-42-20-24)34-29-6-8-33-31(35-29)21-2-5-27(22(14-21)16-32)43-25-7-9-38(17-25)30(40)18-39;1-37-29-17-24(3-4-27(29)21-7-12-36(13-8-21)25-19-39-20-25)34-30-6-11-33-31(35-30)22-2-5-28(23(16-22)18-32)40-26-9-14-38-15-10-26;1-31-21-13-17(3-4-19(21)23(26)30)28-22-6-9-27-24(29-22)15-2-5-20(16(12-15)14-25)33-18-7-10-32-11-8-18/h2-6,8,14-15,24-25,39H,7,9-13,17-20H2,1H3,(H,33,34,35);2-6,11,16-17,21,25-26H,7-10,12-15,19-20H2,1H3,(H,33,34,35);2-6,9,12-13,18H,7-8,10-11H2,1H3,(H2,26,30)(H,27,28,29)/t25-;;/m1../s1
• InChIKey: AGVKZQRSGBYEGX-KHZPMNTOSA-N
• XLogP: 10.59
• TPSA: 370.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1572.80
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxybenzamide;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxybenzamide;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile (CID 157110892) is 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxybenzamide;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxybenzamide;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxybenzamide;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile is COc1cc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1C(N)=O.COc1cc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1C1CCN(C2COC2)CC1.COc1cc(Nc2ccnc(-c3ccc(O[C@@H]4CCN(C(=O)CO)C4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.

What is the InChIKey of 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxybenzamide;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is AGVKZQRSGBYEGX-KHZPMNTOSA-N. The full InChI is InChI=1S/C31H35N7O5.C31H35N5O4.C24H23N5O4/c1-41-28-15-23(3-4-26(28)37-12-10-36(11-13-37)24-19-42-20-24)34-29-6-8-33-31(35-29)21-2-5-27(22(14-21)16-32)43-25-7-9-38(17-25)30(40)18-39;1-37-29-17-24(3-4-27(29)21-7-12-36(13-8-21)25-19-39-20-25)34-30-6-11-33-31(35-30)22-2-5-28(23(16-22)18-32)40-26-9-14-38-15-10-26;1-31-21-13-17(3-4-19(21)23(26)30)28-22-6-9-27-24(29-22)15-2-5-20(16(12-15)14-25)33-18-7-10-32-11-8-18/h2-6,8,14-15,24-25,39H,7,9-13,17-20H2,1H3,(H,33,34,35);2-6,11,16-17,21,25-26H,7-10,12-15,19-20H2,1H3,(H,33,34,35);2-6,9,12-13,18H,7-8,10-11H2,1H3,(H2,26,30)(H,27,28,29)/t25-;;/m1../s1.

What are the key properties of 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxybenzamide;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?

4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxybenzamide;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1572.80 g/mol, XLogP of 10.59, 24 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxybenzamide;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 157110892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).