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-carboxamide

C34H37N7O5S — CID 171081992

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-carboxamide

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-carboxamide (PubChem CID 171081992) has the molecular formula C34H37N7O5S and a molecular weight of 655.78 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-carboxamide.

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-carboxamide
• PubChem CID: 171081992
• Molecular Formula: C34H37N7O5S
• Molecular Weight: 655.78 g/mol
• Exact Mass: 655.26
• 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-carboxamide
• SMILES: CCSNc1ccc(Oc2cccc(OCCOC3CCN(c4cnc(C(N)=O)nc4)CC3)c2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
• InChI: InChI=1S/C34H37N7O5S/c1-3-47-39-22-7-8-30(28(17-22)29-21-40(2)34(43)31-27(29)9-12-36-31)46-26-6-4-5-25(18-26)45-16-15-44-24-10-13-41(14-11-24)23-19-37-33(32(35)42)38-20-23/h4-9,12,17-21,24,36,39H,3,10-11,13-16H2,1-2H3,(H2,35,42)
• InChIKey: DZFNOWMTGXCAES-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 149.62 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	655.78
LogP ≤ 5	5.36
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-carboxamide?

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-carboxamide (CID 171081992) 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-carboxamide.

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-carboxamide?

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-carboxamide is CCSNc1ccc(Oc2cccc(OCCOC3CCN(c4cnc(C(N)=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-carboxamide?

The InChIKey is DZFNOWMTGXCAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O5S/c1-3-47-39-22-7-8-30(28(17-22)29-21-40(2)34(43)31-27(29)9-12-36-31)46-26-6-4-5-25(18-26)45-16-15-44-24-10-13-41(14-11-24)23-19-37-33(32(35)42)38-20-23/h4-9,12,17-21,24,36,39H,3,10-11,13-16H2,1-2H3,(H2,35,42).

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-carboxamide?

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-carboxamide has a molecular weight of 655.78 g/mol, XLogP of 5.36, 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-carboxamide is sourced from PubChem (CID 171081992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).