6-[[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]-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

C69H86BrFN12O5S2 — CID 123738147

About 6-[[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]-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-[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]-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 123738147) has the molecular formula C69H86BrFN12O5S2 and a molecular weight of 1326.56 g/mol. Its IUPAC name is 6-[[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]-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-[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]-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: 123738147
• Molecular Formula: C69H86BrFN12O5S2
• Molecular Weight: 1326.56 g/mol
• Exact Mass: 1324.55
• IUPAC Name: 6-[[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]-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(SCCc5cccc(CC6(C)Cc7c(C#N)c(SCCc8ccc(Br)cc8)nc(N8CCN(CCOC)CC8)c7CO6)c5F)nc(N5CCN(CCOC)CC5)c4CO3)c(C#N)c3c2COC(C)(C)C3)CC1
• InChI: InChI=1S/C69H86BrFN12O5S2/c1-8-78-18-24-81(25-19-78)62-57-44-86-67(2,3)37-51(57)54(41-72)60(75-62)40-69(5)39-53-56(43-74)66(77-64(59(53)46-88-69)83-28-22-80(23-29-83)31-33-85-7)90-35-17-48-10-9-11-49(61(48)71)36-68(4)38-52-55(42-73)65(89-34-16-47-12-14-50(70)15-13-47)76-63(58(52)45-87-68)82-26-20-79(21-27-82)30-32-84-6/h9-15H,8,16-40,44-46H2,1-7H3
• InChIKey: UQLUGWVRUXMGJP-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 175.63 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.56
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 6-[[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]-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-[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]-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 123738147) is 6-[[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]-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-[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]-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-[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]-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(SCCc5cccc(CC6(C)Cc7c(C#N)c(SCCc8ccc(Br)cc8)nc(N8CCN(CCOC)CC8)c7CO6)c5F)nc(N5CCN(CCOC)CC5)c4CO3)c(C#N)c3c2COC(C)(C)C3)CC1.

What is the InChIKey of 6-[[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]-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 UQLUGWVRUXMGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H86BrFN12O5S2/c1-8-78-18-24-81(25-19-78)62-57-44-86-67(2,3)37-51(57)54(41-72)60(75-62)40-69(5)39-53-56(43-74)66(77-64(59(53)46-88-69)83-28-22-80(23-29-83)31-33-85-7)90-35-17-48-10-9-11-49(61(48)71)36-68(4)38-52-55(42-73)65(89-34-16-47-12-14-50(70)15-13-47)76-63(58(52)45-87-68)82-26-20-79(21-27-82)30-32-84-6/h9-15H,8,16-40,44-46H2,1-7H3.

What are the key properties of 6-[[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]-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-[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]-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 1326.56 g/mol, XLogP of 9.74, 22 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[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]-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 123738147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).