6-[2-[3-[[5-cyano-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C44H49N7O5S2 — CID 123669481

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

6-[2-[3-[[5-cyano-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123669481) has the molecular formula C44H49N7O5S2 and a molecular weight of 820.05 g/mol. Its IUPAC name is 6-[2-[3-[[5-cyano-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-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-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 123669481
• Molecular Formula: C44H49N7O5S2
• Molecular Weight: 820.05 g/mol
• Exact Mass: 819.32
• IUPAC Name: 6-[2-[3-[[5-cyano-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: CC1(C)Cc2c(C#N)c(S(=O)CCc3cccc(CC4(C)Cc5c(C#N)c(SCc6ccccn6)nc(N6CCOCC6)c5CO4)c3)nc(N3CCOCC3)c2CO1
• InChI: InChI=1S/C44H49N7O5S2/c1-43(2)23-33-36(26-46)42(49-40(37(33)27-55-43)51-14-18-54-19-15-51)58(52)20-10-30-7-6-8-31(21-30)22-44(3)24-34-35(25-45)41(57-29-32-9-4-5-11-47-32)48-39(38(34)28-56-44)50-12-16-53-17-13-50/h4-9,11,21H,10,12-20,22-24,27-29H2,1-3H3
• InChIKey: BOMDZTOIBPOQJA-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 146.72 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.05
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[[5-cyano-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-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-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123669481) is 6-[2-[3-[[5-cyano-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-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-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-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-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(S(=O)CCc3cccc(CC4(C)Cc5c(C#N)c(SCc6ccccn6)nc(N6CCOCC6)c5CO4)c3)nc(N3CCOCC3)c2CO1.

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

The InChIKey is BOMDZTOIBPOQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N7O5S2/c1-43(2)23-33-36(26-46)42(49-40(37(33)27-55-43)51-14-18-54-19-15-51)58(52)20-10-30-7-6-8-31(21-30)22-44(3)24-34-35(25-45)41(57-29-32-9-4-5-11-47-32)48-39(38(34)28-56-44)50-12-16-53-17-13-50/h4-9,11,21H,10,12-20,22-24,27-29H2,1-3H3.

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

6-[2-[3-[[5-cyano-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 820.05 g/mol, XLogP of 5.86, 11 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-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123669481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).