N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-3-(7H-purin-6-ylsulfanyl)propyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide

C26H26ClN7O4S — CID 10196635

About N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-3-(7H-purin-6-ylsulfanyl)propyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide

N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-3-(7H-purin-6-ylsulfanyl)propyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide (PubChem CID 10196635) has the molecular formula C26H26ClN7O4S and a molecular weight of 568.06 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-3-(7H-purin-6-ylsulfanyl)propyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-3-(7H-purin-6-ylsulfanyl)propyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide
• PubChem CID: 10196635
• Molecular Formula: C26H26ClN7O4S
• Molecular Weight: 568.06 g/mol
• Exact Mass: 567.15
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-3-(7H-purin-6-ylsulfanyl)propyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide
• SMILES: CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2o1)CC(O)CSc1ncnc2nc[nH]c12
• InChI: InChI=1S/C26H26ClN7O4S/c1-33(9-17(35)12-39-25-21-23(30-13-29-21)31-14-32-25)10-18-7-19-22(36)20(11-34(2)26(19)38-18)24(37)28-8-15-3-5-16(27)6-4-15/h3-7,11,13-14,17,35H,8-10,12H2,1-2H3,(H,28,37)(H,29,30,31,32)
• InChIKey: LLOFIOSFIJFBGQ-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 142.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.06
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-3-(7H-purin-6-ylsulfanyl)propyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-3-(7H-purin-6-ylsulfanyl)propyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide (CID 10196635) is N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-3-(7H-purin-6-ylsulfanyl)propyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-3-(7H-purin-6-ylsulfanyl)propyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-3-(7H-purin-6-ylsulfanyl)propyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide is CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2o1)CC(O)CSc1ncnc2nc[nH]c12.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-3-(7H-purin-6-ylsulfanyl)propyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide?

The InChIKey is LLOFIOSFIJFBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O4S/c1-33(9-17(35)12-39-25-21-23(30-13-29-21)31-14-32-25)10-18-7-19-22(36)20(11-34(2)26(19)38-18)24(37)28-8-15-3-5-16(27)6-4-15/h3-7,11,13-14,17,35H,8-10,12H2,1-2H3,(H,28,37)(H,29,30,31,32).

What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-3-(7H-purin-6-ylsulfanyl)propyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide?

N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-3-(7H-purin-6-ylsulfanyl)propyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide has a molecular weight of 568.06 g/mol, XLogP of 2.97, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-3-(7H-purin-6-ylsulfanyl)propyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 10196635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).