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

C31H32N6O5 — CID 118537344

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

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 118537344) has the molecular formula C31H32N6O5 and a molecular weight of 568.63 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(3-methoxy-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-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
• PubChem CID: 118537344
• Molecular Formula: C31H32N6O5
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.24
• IUPAC Name: 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
• SMILES: COc1cc(-c2cc3c(-c4ccc(OC5CCN(C(=O)CO)CC5)c(C#N)c4)ncnc3[nH]2)ccc1N1CCOCC1
• InChI: InChI=1S/C31H32N6O5/c1-40-28-15-20(2-4-26(28)36-10-12-41-13-11-36)25-16-24-30(33-19-34-31(24)35-25)21-3-5-27(22(14-21)17-32)42-23-6-8-37(9-7-23)29(39)18-38/h2-5,14-16,19,23,38H,6-13,18H2,1H3,(H,33,34,35)
• InChIKey: XZIIRCPKAFVFHW-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 136.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(3-methoxy-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-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (CID 118537344) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(3-methoxy-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-(3-methoxy-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-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is COc1cc(-c2cc3c(-c4ccc(OC5CCN(C(=O)CO)CC5)c(C#N)c4)ncnc3[nH]2)ccc1N1CCOCC1.

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

The InChIKey is XZIIRCPKAFVFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O5/c1-40-28-15-20(2-4-26(28)36-10-12-41-13-11-36)25-16-24-30(33-19-34-31(24)35-25)21-3-5-27(22(14-21)17-32)42-23-6-8-37(9-7-23)29(39)18-38/h2-5,14-16,19,23,38H,6-13,18H2,1H3,(H,33,34,35).

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

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 568.63 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(3-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118537344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).