2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

C32H34N6O4 — CID 118537738

About 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 118537738) has the molecular formula C32H34N6O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
• PubChem CID: 118537738
• Molecular Formula: C32H34N6O4
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.26
• IUPAC Name: 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
• SMILES: N#Cc1cc(-c2ncnc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1
• InChI: InChI=1S/C32H34N6O4/c33-19-24-17-23(5-8-29(24)42-26-9-13-38(14-10-26)30(40)20-39)31-27-18-28(36-32(27)35-21-34-31)22-3-6-25(7-4-22)41-16-15-37-11-1-2-12-37/h3-8,17-18,21,26,39H,1-2,9-16,20H2,(H,34,35,36)
• InChIKey: GVXJFRXNNLRSLI-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 127.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	4.00
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-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (CID 118537738) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-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-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ncnc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.

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

The InChIKey is GVXJFRXNNLRSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O4/c33-19-24-17-23(5-8-29(24)42-26-9-13-38(14-10-26)30(40)20-39)31-27-18-28(36-32(27)35-21-34-31)22-3-6-25(7-4-22)41-16-15-37-11-1-2-12-37/h3-8,17-18,21,26,39H,1-2,9-16,20H2,(H,34,35,36).

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

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 566.66 g/mol, XLogP of 4.00, 9 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-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118537738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).