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

C36H39ClN10O7 — CID 166626224

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

5-[[2-chloro-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 166626224) has the molecular formula C36H39ClN10O7 and a molecular weight of 759.22 g/mol. Its IUPAC name is 5-[[2-chloro-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[2-chloro-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid
• PubChem CID: 166626224
• Molecular Formula: C36H39ClN10O7
• Molecular Weight: 759.22 g/mol
• Exact Mass: 758.27
• IUPAC Name: 5-[[2-chloro-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid
• SMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)N(C)CCN(C)C(=O)OCc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)c(Cl)c1
• InChI: InChI=1S/C36H39ClN10O7/c1-22-10-13-46(31(49)9-12-38)19-29(22)45(4)32-25-11-14-47(33(25)40-21-39-32)35(52)43(2)15-16-44(3)36(53)54-20-23-5-7-28(27(37)17-23)42-41-24-6-8-30(48)26(18-24)34(50)51/h5-8,11,14,17-18,21-22,29,48H,9-10,13,15-16,19-20H2,1-4H3,(H,50,51)/b42-41+/t22-,29+/m1/s1
• InChIKey: HWKZSKXBMAUBBY-GYIBNVSYSA-N
• XLogP: 5.66
• 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	759.22
LogP ≤ 5	5.66
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-[[2-chloro-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[2-chloro-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 166626224) is 5-[[2-chloro-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

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

The canonical SMILES for 5-[[2-chloro-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)N(C)CCN(C)C(=O)OCc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)c(Cl)c1.

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

The InChIKey is HWKZSKXBMAUBBY-GYIBNVSYSA-N. The full InChI is InChI=1S/C36H39ClN10O7/c1-22-10-13-46(31(49)9-12-38)19-29(22)45(4)32-25-11-14-47(33(25)40-21-39-32)35(52)43(2)15-16-44(3)36(53)54-20-23-5-7-28(27(37)17-23)42-41-24-6-8-30(48)26(18-24)34(50)51/h5-8,11,14,17-18,21-22,29,48H,9-10,13,15-16,19-20H2,1-4H3,(H,50,51)/b42-41+/t22-,29+/m1/s1.

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

5-[[2-chloro-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 759.22 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-chloro-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 166626224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).