2-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

C38H45N7O4S — CID 174321158

About 2-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

2-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (PubChem CID 174321158) has the molecular formula C38H45N7O4S and a molecular weight of 695.89 g/mol. Its IUPAC name is 2-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
• PubChem CID: 174321158
• Molecular Formula: C38H45N7O4S
• Molecular Weight: 695.89 g/mol
• Exact Mass: 695.33
• IUPAC Name: 2-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
• SMILES: CCSNc1ccc(Oc2cccc(OCCN(C)c3ncc(C(=O)NC4C(C)(C)CC4(C)C)cn3)c2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
• InChI: InChI=1S/C38H45N7O4S/c1-8-50-43-25-12-13-31(29(18-25)30-22-45(7)34(47)32-28(30)14-15-39-32)49-27-11-9-10-26(19-27)48-17-16-44(6)36-40-20-24(21-41-36)33(46)42-35-37(2,3)23-38(35,4)5/h9-15,18-22,35,39,43H,8,16-17,23H2,1-7H3,(H,42,46)
• InChIKey: LDNOKLQXDKOLLF-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 126.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.89
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

The IUPAC name of 2-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (CID 174321158) is 2-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

The canonical SMILES for 2-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is CCSNc1ccc(Oc2cccc(OCCN(C)c3ncc(C(=O)NC4C(C)(C)CC4(C)C)cn3)c2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.

What is the InChIKey of 2-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

The InChIKey is LDNOKLQXDKOLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N7O4S/c1-8-50-43-25-12-13-31(29(18-25)30-22-45(7)34(47)32-28(30)14-15-39-32)49-27-11-9-10-26(19-27)48-17-16-44(6)36-40-20-24(21-41-36)33(46)42-35-37(2,3)23-38(35,4)5/h9-15,18-22,35,39,43H,8,16-17,23H2,1-7H3,(H,42,46).

What are the key properties of 2-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

2-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide has a molecular weight of 695.89 g/mol, XLogP of 7.27, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 174321158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).