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;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C112H111F3N24O10 — CID 160781007

About 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;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)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;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 160781007) has the molecular formula C112H111F3N24O10 and a molecular weight of 2010.27 g/mol. Its IUPAC name is 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;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 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;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 160781007
• Molecular Formula: C112H111F3N24O10
• Molecular Weight: 2010.27 g/mol
• Exact Mass: 2008.89
• IUPAC Name: 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;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: CN1CCN(c2ccc(C3=Nc4c(ncnc4-c4ccc(OC5CCOCC5)c(C#N)c4)C3)cc2)CC1.Cc1nc(-c2ccc(OC3CCOCC3)c(C#N)c2)c2[nH]c(-c3ccc(N4CCOCC4)cc3)nc2n1.Cn1cc(C2=Nc3c(ncnc3-c3ccc(OC4CCOCC4)c(C#N)c3)C2)cn1.N#Cc1cc(-c2ncnc3c2N=C(c2ccc(C4CCN(CC(F)(F)F)CC4)cc2)C3)ccc1OC1CCN(C(=O)CO)CC1
• InChI: InChI=1S/C33H33F3N6O3.C29H30N6O2.C28H28N6O3.C22H20N6O2/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;1-34-10-12-35(13-11-34)23-5-2-20(3-6-23)25-17-26-29(33-25)28(32-19-31-26)21-4-7-27(22(16-21)18-30)37-24-8-14-36-15-9-24;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;1-28-12-16(11-26-28)18-9-19-22(27-18)21(25-13-24-19)14-2-3-20(15(8-14)10-23)30-17-4-6-29-7-5-17/h1-6,15,20,22,26,43H,7-14,16,18-19H2;2-7,16,19,24H,8-15,17H2,1H3;2-7,16,23H,8-15H2,1H3,(H,30,31,32,33);2-3,8,11-13,17H,4-7,9H2,1H3
• InChIKey: SAONQLHHCJAMHX-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 409.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2010.27
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

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-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;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 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;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 160781007) is 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;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 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;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 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;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CN1CCN(c2ccc(C3=Nc4c(ncnc4-c4ccc(OC5CCOCC5)c(C#N)c4)C3)cc2)CC1.Cc1nc(-c2ccc(OC3CCOCC3)c(C#N)c2)c2[nH]c(-c3ccc(N4CCOCC4)cc3)nc2n1.Cn1cc(C2=Nc3c(ncnc3-c3ccc(OC4CCOCC4)c(C#N)c3)C2)cn1.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-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;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is SAONQLHHCJAMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O3.C29H30N6O2.C28H28N6O3.C22H20N6O2/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;1-34-10-12-35(13-11-34)23-5-2-20(3-6-23)25-17-26-29(33-25)28(32-19-31-26)21-4-7-27(22(16-21)18-30)37-24-8-14-36-15-9-24;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;1-28-12-16(11-26-28)18-9-19-22(27-18)21(25-13-24-19)14-2-3-20(15(8-14)10-23)30-17-4-6-29-7-5-17/h1-6,15,20,22,26,43H,7-14,16,18-19H2;2-7,16,19,24H,8-15,17H2,1H3;2-7,16,23H,8-15H2,1H3,(H,30,31,32,33);2-3,8,11-13,17H,4-7,9H2,1H3.

What are the key properties of 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;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)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;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 2010.27 g/mol, XLogP of 16.04, 21 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 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;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 160781007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).