2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-[(dimethylamino)methyl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[2-methyl-8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile

C90H89F5N18O8 — CID 158356231

About 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-[(dimethylamino)methyl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[2-methyl-8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile

2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-[(dimethylamino)methyl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[2-methyl-8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158356231) has the molecular formula C90H89F5N18O8 and a molecular weight of 1645.81 g/mol. Its IUPAC name is 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-[(dimethylamino)methyl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[2-methyl-8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-[(dimethylamino)methyl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[2-methyl-8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 158356231
• Molecular Formula: C90H89F5N18O8
• Molecular Weight: 1645.81 g/mol
• Exact Mass: 1644.70
• IUPAC Name: 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-[(dimethylamino)methyl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[2-methyl-8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: CN(C)Cc1ccc(C2=Nc3c(ncnc3-c3ccc(OC4CCN(C(=O)C(F)F)CC4)c(C#N)c3)C2)cc1.Cc1nc(-c2ccc(OC3CCOCC3)c(C#N)c2)c2[nH]c(-c3ccc(N4CCOCC4)cc3)nc2n1.N#Cc1cc(-c2ncnc3c2N=C(c2ccc(C4CCN(CC(F)(F)F)CC4)cc2)C3)ccc1OC1CCN(C(=O)CO)CC1
• InChI: InChI=1S/C33H33F3N6O3.C29H28F2N6O2.C28H28N6O3/c34-33(35,36)19-41-11-7-22(8-12-41)21-1-3-23(4-2-21)27-16-28-32(40-27)31(39-20-38-28)24-5-6-29(25(15-24)17-37)45-26-9-13-42(14-10-26)30(44)18-43;1-36(2)16-18-3-5-19(6-4-18)23-14-24-27(35-23)26(34-17-33-24)20-7-8-25(21(13-20)15-32)39-22-9-11-37(12-10-22)29(38)28(30)31;1-18-30-25(20-4-7-24(21(16-20)17-29)37-23-8-12-35-13-9-23)26-28(31-18)33-27(32-26)19-2-5-22(6-3-19)34-10-14-36-15-11-34/h1-6,15,20,22,26,43H,7-14,16,18-19H2;3-8,13,17,22,28H,9-12,14,16H2,1-2H3;2-7,16,23H,8-15H2,1H3,(H,30,31,32,33)
• InChIKey: GSXKSYGZUAUUJO-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 318.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1645.81
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-[(dimethylamino)methyl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[2-methyl-8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-[(dimethylamino)methyl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[2-methyl-8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158356231) is 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-[(dimethylamino)methyl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[2-methyl-8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-[(dimethylamino)methyl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[2-methyl-8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-[(dimethylamino)methyl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[2-methyl-8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile is CN(C)Cc1ccc(C2=Nc3c(ncnc3-c3ccc(OC4CCN(C(=O)C(F)F)CC4)c(C#N)c3)C2)cc1.Cc1nc(-c2ccc(OC3CCOCC3)c(C#N)c2)c2[nH]c(-c3ccc(N4CCOCC4)cc3)nc2n1.N#Cc1cc(-c2ncnc3c2N=C(c2ccc(C4CCN(CC(F)(F)F)CC4)cc2)C3)ccc1OC1CCN(C(=O)CO)CC1.

What is the InChIKey of 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-[(dimethylamino)methyl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[2-methyl-8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is GSXKSYGZUAUUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O3.C29H28F2N6O2.C28H28N6O3/c34-33(35,36)19-41-11-7-22(8-12-41)21-1-3-23(4-2-21)27-16-28-32(40-27)31(39-20-38-28)24-5-6-29(25(15-24)17-37)45-26-9-13-42(14-10-26)30(44)18-43;1-36(2)16-18-3-5-19(6-4-18)23-14-24-27(35-23)26(34-17-33-24)20-7-8-25(21(13-20)15-32)39-22-9-11-37(12-10-22)29(38)28(30)31;1-18-30-25(20-4-7-24(21(16-20)17-29)37-23-8-12-35-13-9-23)26-28(31-18)33-27(32-26)19-2-5-22(6-3-19)34-10-14-36-15-11-34/h1-6,15,20,22,26,43H,7-14,16,18-19H2;3-8,13,17,22,28H,9-12,14,16H2,1-2H3;2-7,16,23H,8-15H2,1H3,(H,30,31,32,33).

What are the key properties of 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-[(dimethylamino)methyl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[2-methyl-8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?

2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-[(dimethylamino)methyl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[2-methyl-8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1645.81 g/mol, XLogP of 13.45, 19 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-[(dimethylamino)methyl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[2-methyl-8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158356231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).