6-[2-[3-bromo-5-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-fluorophenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C50H58BrFN6O4S2 — CID 123198533

About 6-[2-[3-bromo-5-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-fluorophenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-[2-[3-bromo-5-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-fluorophenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123198533) has the molecular formula C50H58BrFN6O4S2 and a molecular weight of 970.09 g/mol. Its IUPAC name is 6-[2-[3-bromo-5-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-fluorophenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[3-bromo-5-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-fluorophenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 123198533
• Molecular Formula: C50H58BrFN6O4S2
• Molecular Weight: 970.09 g/mol
• Exact Mass: 968.31
• IUPAC Name: 6-[2-[3-bromo-5-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-fluorophenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: CC1CN(c2nc(SCCc3cc(Br)cc(CC4(C)Cc5c(C#N)c(SCCc6cccc(F)c6)nc(N6CC(C)OC(C)C6)c5CO4)c3)c(C#N)c3c2COC(C)(C)C3)CC(C)O1
• InChI: InChI=1S/C50H58BrFN6O4S2/c1-30-24-57(25-31(2)61-30)45-43-28-59-49(5,6)20-39(43)41(22-53)47(55-45)64-14-12-35-15-36(17-37(51)16-35)19-50(7)21-40-42(23-54)48(63-13-11-34-9-8-10-38(52)18-34)56-46(44(40)29-60-50)58-26-32(3)62-33(4)27-58/h8-10,15-18,30-33H,11-14,19-21,24-29H2,1-7H3
• InChIKey: ZTBALOMCSIBQOT-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 116.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.09
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-bromo-5-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-fluorophenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The IUPAC name of 6-[2-[3-bromo-5-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-fluorophenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123198533) is 6-[2-[3-bromo-5-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-fluorophenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

What is the SMILES notation for 6-[2-[3-bromo-5-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-fluorophenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The canonical SMILES for 6-[2-[3-bromo-5-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-fluorophenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1CN(c2nc(SCCc3cc(Br)cc(CC4(C)Cc5c(C#N)c(SCCc6cccc(F)c6)nc(N6CC(C)OC(C)C6)c5CO4)c3)c(C#N)c3c2COC(C)(C)C3)CC(C)O1.

What is the InChIKey of 6-[2-[3-bromo-5-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-fluorophenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The InChIKey is ZTBALOMCSIBQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58BrFN6O4S2/c1-30-24-57(25-31(2)61-30)45-43-28-59-49(5,6)20-39(43)41(22-53)47(55-45)64-14-12-35-15-36(17-37(51)16-35)19-50(7)21-40-42(23-54)48(63-13-11-34-9-8-10-38(52)18-34)56-46(44(40)29-60-50)58-26-32(3)62-33(4)27-58/h8-10,15-18,30-33H,11-14,19-21,24-29H2,1-7H3.

What are the key properties of 6-[2-[3-bromo-5-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-fluorophenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

6-[2-[3-bromo-5-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-fluorophenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 970.09 g/mol, XLogP of 9.94, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-bromo-5-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-fluorophenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123198533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).