3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-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-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C66H78FN9O7S3 — CID 123903489

About 3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-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-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-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-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123903489) has the molecular formula C66H78FN9O7S3 and a molecular weight of 1224.60 g/mol. Its IUPAC name is 3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-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-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-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-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 123903489
• Molecular Formula: C66H78FN9O7S3
• Molecular Weight: 1224.60 g/mol
• Exact Mass: 1223.52
• IUPAC Name: 3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-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-methyl-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)(CCSc3nc(N5CC(C)OC(C)C5)c5c(c3C#N)CC(C(C)C)OC5)OC4)c1F)OC2
• InChI: InChI=1S/C66H78FN9O7S3/c1-41(2)57-29-47-50(33-68)62(73-61(53(47)38-80-57)76-36-42(3)83-43(4)37-76)86-28-17-65(5)31-48-51(34-69)63(71-59(54(48)39-81-65)74-18-22-78-23-19-74)85-27-16-45-12-10-13-46(58(45)67)30-66(6)32-49-52(35-70)64(84-26-15-44-11-8-9-14-56(44)77-7)72-60(55(49)40-82-66)75-20-24-79-25-21-75/h8-14,41-43,57H,15-32,36-40H2,1-7H3
• InChIKey: SZAAFNWPIWQDCB-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 184.37 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.60
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-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-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The IUPAC name of 3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-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-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123903489) is 3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-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-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

What is the SMILES notation for 3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-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-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The canonical SMILES for 3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-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-methyl-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)(CCSc3nc(N5CC(C)OC(C)C5)c5c(c3C#N)CC(C(C)C)OC5)OC4)c1F)OC2.

What is the InChIKey of 3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-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-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The InChIKey is SZAAFNWPIWQDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H78FN9O7S3/c1-41(2)57-29-47-50(33-68)62(73-61(53(47)38-80-57)76-36-42(3)83-43(4)37-76)86-28-17-65(5)31-48-51(34-69)63(71-59(54(48)39-81-65)74-18-22-78-23-19-74)85-27-16-45-12-10-13-46(58(45)67)30-66(6)32-49-52(35-70)64(84-26-15-44-11-8-9-14-56(44)77-7)72-60(55(49)40-82-66)75-20-24-79-25-21-75/h8-14,41-43,57H,15-32,36-40H2,1-7H3.

What are the key properties of 3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-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-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-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-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 1224.60 g/mol, XLogP of 10.78, 19 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-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-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123903489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).