methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate

C33H33IN6O6S — CID 171082777

About methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate

methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate (PubChem CID 171082777) has the molecular formula C33H33IN6O6S and a molecular weight of 768.63 g/mol. Its IUPAC name is methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate
• PubChem CID: 171082777
• Molecular Formula: C33H33IN6O6S
• Molecular Weight: 768.63 g/mol
• Exact Mass: 768.12
• IUPAC Name: methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate
• SMILES: COC(=O)c1ncc(N2CCC(OCCOc3cccc(Oc4ccc(N)cc4-c4cn(C)c(=O)c5c4ccn5SI)c3)CC2)cn1
• InChI: InChI=1S/C33H33IN6O6S/c1-38-20-28(26-10-13-40(47-34)30(26)32(38)41)27-16-21(35)6-7-29(27)46-25-5-3-4-24(17-25)45-15-14-44-23-8-11-39(12-9-23)22-18-36-31(37-19-22)33(42)43-2/h3-7,10,13,16-20,23H,8-9,11-12,14-15,35H2,1-2H3
• InChIKey: ZJNGYLURQJTGSK-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 135.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.63
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate?

The IUPAC name of methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate (CID 171082777) is methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate.

What is the SMILES notation for methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate?

The canonical SMILES for methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate is COC(=O)c1ncc(N2CCC(OCCOc3cccc(Oc4ccc(N)cc4-c4cn(C)c(=O)c5c4ccn5SI)c3)CC2)cn1.

What is the InChIKey of methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate?

The InChIKey is ZJNGYLURQJTGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33IN6O6S/c1-38-20-28(26-10-13-40(47-34)30(26)32(38)41)27-16-21(35)6-7-29(27)46-25-5-3-4-24(17-25)45-15-14-44-23-8-11-39(12-9-23)22-18-36-31(37-19-22)33(42)43-2/h3-7,10,13,16-20,23H,8-9,11-12,14-15,35H2,1-2H3.

What are the key properties of methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate?

methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate has a molecular weight of 768.63 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate is sourced from PubChem (CID 171082777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).