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

C48H58N8O4S2 — CID 144742582

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

6-[2-[4-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-pyridinyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 144742582) has the molecular formula C48H58N8O4S2 and a molecular weight of 875.18 g/mol. Its IUPAC name is 6-[2-[4-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-pyridinyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[4-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-pyridinyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 144742582
• Molecular Formula: C48H58N8O4S2
• Molecular Weight: 875.18 g/mol
• Exact Mass: 874.40
• IUPAC Name: 6-[2-[4-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-pyridinyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: COCCN1CCN(c2nc(SCCc3ccccc3)c(C#N)c3c2COC(C)(Cc2ccnc(CCSc4nc(N5CCOCC5)c5c(c4C#N)CC(C)(C)OC5)c2)C3)CC1
• InChI: InChI=1S/C48H58N8O4S2/c1-47(2)28-37-39(30-49)45(53-44(41(37)32-59-47)56-19-22-58-23-20-56)62-25-12-36-26-35(10-13-51-36)27-48(3)29-38-40(31-50)46(61-24-11-34-8-6-5-7-9-34)52-43(42(38)33-60-48)55-16-14-54(15-17-55)18-21-57-4/h5-10,13,26H,11-12,14-25,27-29,32-33H2,1-4H3
• InChIKey: VSTMQROXWSGAKB-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 132.89 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.18
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 6-[2-[4-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-pyridinyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 144742582) is 6-[2-[4-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-pyridinyl]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-[4-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-pyridinyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The canonical SMILES for 6-[2-[4-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-pyridinyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COCCN1CCN(c2nc(SCCc3ccccc3)c(C#N)c3c2COC(C)(Cc2ccnc(CCSc4nc(N5CCOCC5)c5c(c4C#N)CC(C)(C)OC5)c2)C3)CC1.

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

The InChIKey is VSTMQROXWSGAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N8O4S2/c1-47(2)28-37-39(30-49)45(53-44(41(37)32-59-47)56-19-22-58-23-20-56)62-25-12-36-26-35(10-13-51-36)27-48(3)29-38-40(31-50)46(61-24-11-34-8-6-5-7-9-34)52-43(42(38)33-60-48)55-16-14-54(15-17-55)18-21-57-4/h5-10,13,26H,11-12,14-25,27-29,32-33H2,1-4H3.

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

6-[2-[4-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-pyridinyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 875.18 g/mol, XLogP of 6.81, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-pyridinyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 144742582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).