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

C52H60FN7O4S2 — CID 123136564

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

6-[2-[3-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123136564) has the molecular formula C52H60FN7O4S2 and a molecular weight of 930.23 g/mol. Its IUPAC name is 6-[2-[3-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]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-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 123136564
• Molecular Formula: C52H60FN7O4S2
• Molecular Weight: 930.23 g/mol
• Exact Mass: 929.41
• IUPAC Name: 6-[2-[3-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: CC1CN(c2nc(SCCc3cc(F)cc(CC4(C)Cc5c(C#N)c(SCCc6c[nH]c7ccccc67)nc(N6CC(C)OC(C)C6)c5CO4)c3)c(C#N)c3c2COC(C)(C)C3)CC(C)O1
• InChI: InChI=1S/C52H60FN7O4S2/c1-31-25-59(26-32(2)63-31)47-44-29-61-51(5,6)20-40(44)42(22-54)49(57-47)65-14-12-35-16-36(18-38(53)17-35)19-52(7)21-41-43(23-55)50(66-15-13-37-24-56-46-11-9-8-10-39(37)46)58-48(45(41)30-62-52)60-27-33(3)64-34(4)28-60/h8-11,16-18,24,31-34,56H,12-15,19-21,25-30H2,1-7H3
• InChIKey: NVFWSCHSCRDVEK-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 132.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.23
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]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-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123136564) is 6-[2-[3-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]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-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]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-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1CN(c2nc(SCCc3cc(F)cc(CC4(C)Cc5c(C#N)c(SCCc6c[nH]c7ccccc67)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-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The InChIKey is NVFWSCHSCRDVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60FN7O4S2/c1-31-25-59(26-32(2)63-31)47-44-29-61-51(5,6)20-40(44)42(22-54)49(57-47)65-14-12-35-16-36(18-38(53)17-35)19-52(7)21-41-43(23-55)50(66-15-13-37-24-56-46-11-9-8-10-39(37)46)58-48(45(41)30-62-52)60-27-33(3)64-34(4)28-60/h8-11,16-18,24,31-34,56H,12-15,19-21,25-30H2,1-7H3.

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

6-[2-[3-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 930.23 g/mol, XLogP of 9.66, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123136564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).