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

C32H33N7O4 — CID 118537806

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

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 118537806) has the molecular formula C32H33N7O4 and a molecular weight of 579.66 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
• PubChem CID: 118537806
• Molecular Formula: C32H33N7O4
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.26
• IUPAC Name: 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
• SMILES: CN1CCN(C(=O)c2ccc(-c3cc4c(-c5ccc(OC6CCN(C(=O)CO)CC6)c(C#N)c5)ncnc4[nH]3)cc2)CC1
• InChI: InChI=1S/C32H33N7O4/c1-37-12-14-39(15-13-37)32(42)22-4-2-21(3-5-22)27-17-26-30(34-20-35-31(26)36-27)23-6-7-28(24(16-23)18-33)43-25-8-10-38(11-9-25)29(41)19-40/h2-7,16-17,20,25,40H,8-15,19H2,1H3,(H,34,35,36)
• InChIKey: RXRLWNRSQUSJOR-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 138.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	2.91
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-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (CID 118537806) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is CN1CCN(C(=O)c2ccc(-c3cc4c(-c5ccc(OC6CCN(C(=O)CO)CC6)c(C#N)c5)ncnc4[nH]3)cc2)CC1.

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

The InChIKey is RXRLWNRSQUSJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O4/c1-37-12-14-39(15-13-37)32(42)22-4-2-21(3-5-22)27-17-26-30(34-20-35-31(26)36-27)23-6-7-28(24(16-23)18-33)43-25-8-10-38(11-9-25)29(41)19-40/h2-7,16-17,20,25,40H,8-15,19H2,1H3,(H,34,35,36).

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

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 579.66 g/mol, XLogP of 2.91, 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-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118537806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).