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

C43H55BrN8O3S — CID 123364319

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

6-[[6-[2-(4-bromophenyl)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-8-(4-ethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123364319) has the molecular formula C43H55BrN8O3S and a molecular weight of 843.94 g/mol. Its IUPAC name is 6-[[6-[2-(4-bromophenyl)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-8-(4-ethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[[6-[2-(4-bromophenyl)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-8-(4-ethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 123364319
• Molecular Formula: C43H55BrN8O3S
• Molecular Weight: 843.94 g/mol
• Exact Mass: 842.33
• IUPAC Name: 6-[[6-[2-(4-bromophenyl)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-8-(4-ethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: CCN1CCN(c2nc(CC3(C)Cc4c(C#N)c(SCCc5ccc(Br)cc5)nc(N5CCN(CCOC)CC5)c4CO3)c(C#N)c3c2COC(C)(C)C3)CC1
• InChI: InChI=1S/C43H55BrN8O3S/c1-6-49-12-16-51(17-13-49)39-36-28-54-42(2,3)23-32(36)34(26-45)38(47-39)25-43(4)24-33-35(27-46)41(56-22-11-30-7-9-31(44)10-8-30)48-40(37(33)29-55-43)52-18-14-50(15-19-52)20-21-53-5/h7-10H,6,11-25,28-29H2,1-5H3
• InChIKey: AODOYGMHIOSWPA-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 114.01 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.94
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 6-[[6-[2-(4-bromophenyl)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-8-(4-ethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123364319) is 6-[[6-[2-(4-bromophenyl)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-8-(4-ethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

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

The canonical SMILES for 6-[[6-[2-(4-bromophenyl)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-8-(4-ethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CCN1CCN(c2nc(CC3(C)Cc4c(C#N)c(SCCc5ccc(Br)cc5)nc(N5CCN(CCOC)CC5)c4CO3)c(C#N)c3c2COC(C)(C)C3)CC1.

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

The InChIKey is AODOYGMHIOSWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55BrN8O3S/c1-6-49-12-16-51(17-13-49)39-36-28-54-42(2,3)23-32(36)34(26-45)38(47-39)25-43(4)24-33-35(27-46)41(56-22-11-30-7-9-31(44)10-8-30)48-40(37(33)29-55-43)52-18-14-50(15-19-52)20-21-53-5/h7-10H,6,11-25,28-29H2,1-5H3.

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

6-[[6-[2-(4-bromophenyl)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-8-(4-ethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 843.94 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-[2-(4-bromophenyl)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-8-(4-ethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123364319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).