5-[[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid

C37H42N10O7 — CID 166634522

About 5-[[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid

5-[[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 166634522) has the molecular formula C37H42N10O7 and a molecular weight of 738.81 g/mol. Its IUPAC name is 5-[[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
• PubChem CID: 166634522
• Molecular Formula: C37H42N10O7
• Molecular Weight: 738.81 g/mol
• Exact Mass: 738.32
• IUPAC Name: 5-[[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
• SMILES: Cc1cc(COC(=O)N(C)CCN(C)C(=O)n2ccc3c(N(C)[C@H]4CN(C(=O)CC#N)CC[C@H]4C)ncnc32)ccc1/N=N/c1ccc(O)c(C(=O)O)c1
• InChI: InChI=1S/C37H42N10O7/c1-23-11-14-46(32(49)10-13-38)20-30(23)45(5)33-27-12-15-47(34(27)40-22-39-33)36(52)43(3)16-17-44(4)37(53)54-21-25-6-8-29(24(2)18-25)42-41-26-7-9-31(48)28(19-26)35(50)51/h6-9,12,15,18-19,22-23,30,48H,10-11,14,16-17,20-21H2,1-5H3,(H,50,51)/b42-41+/t23-,30+/m1/s1
• InChIKey: ADYHTKBWGLSNLD-QQCDTMPLSA-N
• XLogP: 5.31
• TPSA: 210.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.81
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid (CID 166634522) is 5-[[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid is Cc1cc(COC(=O)N(C)CCN(C)C(=O)n2ccc3c(N(C)[C@H]4CN(C(=O)CC#N)CC[C@H]4C)ncnc32)ccc1/N=N/c1ccc(O)c(C(=O)O)c1.

What is the InChIKey of 5-[[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid?

The InChIKey is ADYHTKBWGLSNLD-QQCDTMPLSA-N. The full InChI is InChI=1S/C37H42N10O7/c1-23-11-14-46(32(49)10-13-38)20-30(23)45(5)33-27-12-15-47(34(27)40-22-39-33)36(52)43(3)16-17-44(4)37(53)54-21-25-6-8-29(24(2)18-25)42-41-26-7-9-31(48)28(19-26)35(50)51/h6-9,12,15,18-19,22-23,30,48H,10-11,14,16-17,20-21H2,1-5H3,(H,50,51)/b42-41+/t23-,30+/m1/s1.

What are the key properties of 5-[[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid?

5-[[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 738.81 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 166634522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).