5-[[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methylcarbamoyloxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid

C32H33N9O6 — CID 166626829

About 5-[[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methylcarbamoyloxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid

5-[[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methylcarbamoyloxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 166626829) has the molecular formula C32H33N9O6 and a molecular weight of 639.67 g/mol. Its IUPAC name is 5-[[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methylcarbamoyloxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methylcarbamoyloxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid
• PubChem CID: 166626829
• Molecular Formula: C32H33N9O6
• Molecular Weight: 639.67 g/mol
• Exact Mass: 639.26
• IUPAC Name: 5-[[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methylcarbamoyloxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid
• SMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2CNC(=O)OCc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
• InChI: InChI=1S/C32H33N9O6/c1-20-10-13-40(28(43)9-12-33)16-26(20)39(2)29-24-11-14-41(30(24)35-18-34-29)19-36-32(46)47-17-21-3-5-22(6-4-21)37-38-23-7-8-27(42)25(15-23)31(44)45/h3-8,11,14-15,18,20,26,42H,9-10,13,16-17,19H2,1-2H3,(H,36,46)(H,44,45)/b38-37+/t20-,26+/m1/s1
• InChIKey: DGCXABVURVNYLY-WBAZZRGCSA-N
• XLogP: 4.72
• TPSA: 198.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.67
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methylcarbamoyloxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methylcarbamoyloxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 166626829) is 5-[[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methylcarbamoyloxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methylcarbamoyloxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methylcarbamoyloxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2CNC(=O)OCc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1.

What is the InChIKey of 5-[[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methylcarbamoyloxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The InChIKey is DGCXABVURVNYLY-WBAZZRGCSA-N. The full InChI is InChI=1S/C32H33N9O6/c1-20-10-13-40(28(43)9-12-33)16-26(20)39(2)29-24-11-14-41(30(24)35-18-34-29)19-36-32(46)47-17-21-3-5-22(6-4-21)37-38-23-7-8-27(42)25(15-23)31(44)45/h3-8,11,14-15,18,20,26,42H,9-10,13,16-17,19H2,1-2H3,(H,36,46)(H,44,45)/b38-37+/t20-,26+/m1/s1.

What are the key properties of 5-[[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methylcarbamoyloxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

5-[[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methylcarbamoyloxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 639.67 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methylcarbamoyloxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 166626829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).