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

C47H53FN6O5S2 — CID 123536403

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

6-[2-[3-[[5-cyano-6-[2-(2-methoxyphenyl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123536403) has the molecular formula C47H53FN6O5S2 and a molecular weight of 865.11 g/mol. Its IUPAC name is 6-[2-[3-[[5-cyano-6-[2-(2-methoxyphenyl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[3-[[5-cyano-6-[2-(2-methoxyphenyl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 123536403
• Molecular Formula: C47H53FN6O5S2
• Molecular Weight: 865.11 g/mol
• Exact Mass: 864.35
• IUPAC Name: 6-[2-[3-[[5-cyano-6-[2-(2-methoxyphenyl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: COc1ccccc1CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(Cc1cccc(CCSc3nc(N4CCOCC4)c4c(c3C#N)CC(C)(C)OC4)c1F)OC2
• InChI: InChI=1S/C47H53FN6O5S2/c1-46(2)25-34-36(27-49)44(51-42(38(34)29-58-46)53-14-18-56-19-15-53)61-23-13-32-9-7-10-33(41(32)48)24-47(3)26-35-37(28-50)45(60-22-12-31-8-5-6-11-40(31)55-4)52-43(39(35)30-59-47)54-16-20-57-21-17-54/h5-11H,12-26,29-30H2,1-4H3
• InChIKey: PXCSQVWKFAWVRP-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 125.99 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.11
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 6-[2-[3-[[5-cyano-6-[2-(2-methoxyphenyl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123536403) is 6-[2-[3-[[5-cyano-6-[2-(2-methoxyphenyl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

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

The canonical SMILES for 6-[2-[3-[[5-cyano-6-[2-(2-methoxyphenyl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COc1ccccc1CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(Cc1cccc(CCSc3nc(N4CCOCC4)c4c(c3C#N)CC(C)(C)OC4)c1F)OC2.

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

The InChIKey is PXCSQVWKFAWVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53FN6O5S2/c1-46(2)25-34-36(27-49)44(51-42(38(34)29-58-46)53-14-18-56-19-15-53)61-23-13-32-9-7-10-33(41(32)48)24-47(3)26-35-37(28-50)45(60-22-12-31-8-5-6-11-40(31)55-4)52-43(39(35)30-59-47)54-16-20-57-21-17-54/h5-11H,12-26,29-30H2,1-4H3.

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

6-[2-[3-[[5-cyano-6-[2-(2-methoxyphenyl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 865.11 g/mol, XLogP of 7.64, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[[5-cyano-6-[2-(2-methoxyphenyl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123536403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).