2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(2-methyl-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

C31H32N6O4 — CID 118537327

About 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(2-methyl-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(2-methyl-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 118537327) has the molecular formula C31H32N6O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(2-methyl-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(2-methyl-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
• PubChem CID: 118537327
• Molecular Formula: C31H32N6O4
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.25
• IUPAC Name: 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(2-methyl-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
• SMILES: Cc1cc(N2CCOCC2)ccc1-c1cc2c(-c3ccc(OC4CCN(C(=O)CO)CC4)c(C#N)c3)ncnc2[nH]1
• InChI: InChI=1S/C31H32N6O4/c1-20-14-23(36-10-12-40-13-11-36)3-4-25(20)27-16-26-30(33-19-34-31(26)35-27)21-2-5-28(22(15-21)17-32)41-24-6-8-37(9-7-24)29(39)18-38/h2-5,14-16,19,24,38H,6-13,18H2,1H3,(H,33,34,35)
• InChIKey: WKOPXZJZJXUFCH-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 127.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(2-methyl-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(2-methyl-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (CID 118537327) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(2-methyl-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(2-methyl-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(2-methyl-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is Cc1cc(N2CCOCC2)ccc1-c1cc2c(-c3ccc(OC4CCN(C(=O)CO)CC4)c(C#N)c3)ncnc2[nH]1.

What is the InChIKey of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(2-methyl-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?

The InChIKey is WKOPXZJZJXUFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O4/c1-20-14-23(36-10-12-40-13-11-36)3-4-25(20)27-16-26-30(33-19-34-31(26)35-27)21-2-5-28(22(15-21)17-32)41-24-6-8-37(9-7-24)29(39)18-38/h2-5,14-16,19,24,38H,6-13,18H2,1H3,(H,33,34,35).

What are the key properties of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(2-methyl-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(2-methyl-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 552.64 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(2-methyl-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118537327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).