5-[4-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylic acid

C34H36N6O6S — CID 171082013

About 5-[4-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylic acid

5-[4-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylic acid (PubChem CID 171082013) has the molecular formula C34H36N6O6S and a molecular weight of 656.77 g/mol. Its IUPAC name is 5-[4-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylic acid
• PubChem CID: 171082013
• Molecular Formula: C34H36N6O6S
• Molecular Weight: 656.77 g/mol
• Exact Mass: 656.24
• IUPAC Name: 5-[4-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylic acid
• SMILES: CCSNc1ccc(Oc2cccc(OCCOC3CCN(c4cnc(C(=O)O)nc4)CC3)c2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
• InChI: InChI=1S/C34H36N6O6S/c1-3-47-38-22-7-8-30(28(17-22)29-21-39(2)33(41)31-27(29)9-12-35-31)46-26-6-4-5-25(18-26)45-16-15-44-24-10-13-40(14-11-24)23-19-36-32(34(42)43)37-20-23/h4-9,12,17-21,24,35,38H,3,10-11,13-16H2,1-2H3,(H,42,43)
• InChIKey: LMXXLACIIOEJBL-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 143.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.77
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylic acid?

The IUPAC name of 5-[4-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylic acid (CID 171082013) is 5-[4-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylic acid.

What is the SMILES notation for 5-[4-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylic acid?

The canonical SMILES for 5-[4-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylic acid is CCSNc1ccc(Oc2cccc(OCCOC3CCN(c4cnc(C(=O)O)nc4)CC3)c2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.

What is the InChIKey of 5-[4-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylic acid?

The InChIKey is LMXXLACIIOEJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O6S/c1-3-47-38-22-7-8-30(28(17-22)29-21-39(2)33(41)31-27(29)9-12-35-31)46-26-6-4-5-25(18-26)45-16-15-44-24-10-13-40(14-11-24)23-19-36-32(34(42)43)37-20-23/h4-9,12,17-21,24,35,38H,3,10-11,13-16H2,1-2H3,(H,42,43).

What are the key properties of 5-[4-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylic acid?

5-[4-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylic acid has a molecular weight of 656.77 g/mol, XLogP of 5.96, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 171082013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).