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]phenyl]diazenyl]-2-hydroxybenzoic acid

C36H40N10O7 — CID 166636120

IUPAC5-[[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
SMILESC[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)cc1
InChIInChI=1S/C36H40N10O7/c1-23-12-15-45(31(48)11-14-37)20-29(23)44(4)32-27-13-16-46(33(27)39-22-38-32)35(51)42(2)17-18-43(3)36(52)53-21-24-5-7-25(8-6-24)40-41-26-9-10-30(47)28(19-26)34(49)50/h5-10,13,16,19,22-23,29,47H,11-12,15,17-18,20-21H2,1-4H3,(H,49,50)/b41-40+/t23-,29+/m1/s1
InChIKeyXNSCBZRMPSADPA-QTXNBQEJSA-N
MW724.78 g/mol
LogP5.01
Rot. Bonds11

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]phenyl]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]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 166636120) has the molecular formula C36H40N10O7 and a molecular weight of 724.78 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]phenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[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 CID166636120
Molecular FormulaC36H40N10O7
Molecular Weight724.78 g/mol
Exact Mass724.31
IUPAC Name5-[[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
SMILESC[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)cc1
InChIInChI=1S/C36H40N10O7/c1-23-12-15-45(31(48)11-14-37)20-29(23)44(4)32-27-13-16-46(33(27)39-22-38-32)35(51)42(2)17-18-43(3)36(52)53-21-24-5-7-25(8-6-24)40-41-26-9-10-30(47)28(19-26)34(49)50/h5-10,13,16,19,22-23,29,47H,11-12,15,17-18,20-21H2,1-4H3,(H,49,50)/b41-40+/t23-,29+/m1/s1
InChIKeyXNSCBZRMPSADPA-QTXNBQEJSA-N
XLogP5.01
TPSA210.15 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.78
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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]phenyl]diazenyl]-2-hydroxybenzoic acid with MolForge

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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]phenyl]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]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 166636120) 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]phenyl]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]phenyl]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]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)cc1.
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]phenyl]diazenyl]-2-hydroxybenzoic acid?
The InChIKey is XNSCBZRMPSADPA-QTXNBQEJSA-N. The full InChI is InChI=1S/C36H40N10O7/c1-23-12-15-45(31(48)11-14-37)20-29(23)44(4)32-27-13-16-46(33(27)39-22-38-32)35(51)42(2)17-18-43(3)36(52)53-21-24-5-7-25(8-6-24)40-41-26-9-10-30(47)28(19-26)34(49)50/h5-10,13,16,19,22-23,29,47H,11-12,15,17-18,20-21H2,1-4H3,(H,49,50)/b41-40+/t23-,29+/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]phenyl]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]phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 724.78 g/mol, XLogP of 5.01, 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]phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 166636120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).