6-[2-[3-[[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]-2-fluorophenyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C52H64BrFN8O4S2 — CID 144742598

About 6-[2-[3-[[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]-2-fluorophenyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-[2-[3-[[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]-2-fluorophenyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 144742598) has the molecular formula C52H64BrFN8O4S2 and a molecular weight of 1028.17 g/mol. Its IUPAC name is 6-[2-[3-[[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]-2-fluorophenyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[3-[[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]-2-fluorophenyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 144742598
• Molecular Formula: C52H64BrFN8O4S2
• Molecular Weight: 1028.17 g/mol
• Exact Mass: 1026.37
• IUPAC Name: 6-[2-[3-[[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]-2-fluorophenyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: COCCN1CCN(c2nc(SCCc3cccc(CC4(C)Cc5c(C#N)c(SCCc6ccc(Br)cc6)nc(N6CCN(CCOC)CC6)c5CO4)c3F)c(C#N)c3c2COC(C)(C)C3)CC1
• InChI: InChI=1S/C52H64BrFN8O4S2/c1-51(2)30-40-42(32-55)49(57-47(44(40)34-65-51)61-19-15-59(16-20-61)23-25-63-4)68-28-14-37-7-6-8-38(46(37)54)29-52(3)31-41-43(33-56)50(67-27-13-36-9-11-39(53)12-10-36)58-48(45(41)35-66-52)62-21-17-60(18-22-62)24-26-64-5/h6-12H,13-31,34-35H2,1-5H3
• InChIKey: XIRXYWKZVCXQMB-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 123.24 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.17
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 6-[2-[3-[[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]-2-fluorophenyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 144742598) is 6-[2-[3-[[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]-2-fluorophenyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

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

The canonical SMILES for 6-[2-[3-[[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]-2-fluorophenyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COCCN1CCN(c2nc(SCCc3cccc(CC4(C)Cc5c(C#N)c(SCCc6ccc(Br)cc6)nc(N6CCN(CCOC)CC6)c5CO4)c3F)c(C#N)c3c2COC(C)(C)C3)CC1.

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

The InChIKey is XIRXYWKZVCXQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64BrFN8O4S2/c1-51(2)30-40-42(32-55)49(57-47(44(40)34-65-51)61-19-15-59(16-20-61)23-25-63-4)68-28-14-37-7-6-8-38(46(37)54)29-52(3)31-41-43(33-56)50(67-27-13-36-9-11-39(53)12-10-36)58-48(45(41)35-66-52)62-21-17-60(18-22-62)24-26-64-5/h6-12H,13-31,34-35H2,1-5H3.

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

6-[2-[3-[[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]-2-fluorophenyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 1028.17 g/mol, XLogP of 8.25, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[[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]-2-fluorophenyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 144742598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).