[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate

C26H28N6O5 — CID 166484486

About [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate

[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate (PubChem CID 166484486) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate.

Molecular Properties

• Compound Name: [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate
• PubChem CID: 166484486
• Molecular Formula: C26H28N6O5
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.21
• IUPAC Name: [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate
• SMILES: CC(=O)Oc1ccccc1C(=O)OCn1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21
• InChI: InChI=1S/C26H28N6O5/c1-17-9-12-31(23(34)8-11-27)14-21(17)30(3)24-20-10-13-32(25(20)29-15-28-24)16-36-26(35)19-6-4-5-7-22(19)37-18(2)33/h4-7,10,13,15,17,21H,8-9,12,14,16H2,1-3H3/t17-,21+/m1/s1
• InChIKey: PNOZDKVHMKRPPR-UTKZUKDTSA-N
• XLogP: 2.76
• TPSA: 130.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate?

The IUPAC name of [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate (CID 166484486) is [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate.

What is the SMILES notation for [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate?

The canonical SMILES for [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OCn1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21.

What is the InChIKey of [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate?

The InChIKey is PNOZDKVHMKRPPR-UTKZUKDTSA-N. The full InChI is InChI=1S/C26H28N6O5/c1-17-9-12-31(23(34)8-11-27)14-21(17)30(3)24-20-10-13-32(25(20)29-15-28-24)16-36-26(35)19-6-4-5-7-22(19)37-18(2)33/h4-7,10,13,15,17,21H,8-9,12,14,16H2,1-3H3/t17-,21+/m1/s1.

What are the key properties of [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate?

[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate has a molecular weight of 504.55 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate is sourced from PubChem (CID 166484486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).