3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[3-[[5-cyano-3-methyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3-methyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C63H77N9O4S2 — CID 123188210

About 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[3-[[5-cyano-3-methyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3-methyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[3-[[5-cyano-3-methyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3-methyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123188210) has the molecular formula C63H77N9O4S2 and a molecular weight of 1088.50 g/mol. Its IUPAC name is 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[3-[[5-cyano-3-methyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3-methyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[3-[[5-cyano-3-methyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3-methyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 123188210
• Molecular Formula: C63H77N9O4S2
• Molecular Weight: 1088.50 g/mol
• Exact Mass: 1087.55
• IUPAC Name: 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[3-[[5-cyano-3-methyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3-methyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: C=C(C1=C(C(C#N)=CCC2(C)Cc3c(C#N)c(SCCc4cccc(CC5(C)Cc6c(C#N)c(SCCc7ccccc7)nc(N7CCN(C)CC7)c6CO5)c4)nc(N4CCCC4)c3CO2)CC(C)(C)OC1)N(C)CCOC
• InChI: InChI=1S/C63H77N9O4S2/c1-44(70(7)29-30-73-8)54-41-74-61(2,3)35-49(54)48(38-64)19-22-62(4)36-50-52(39-65)59(67-57(55(50)42-75-62)71-23-12-13-24-71)78-32-21-46-17-14-18-47(33-46)34-63(5)37-51-53(40-66)60(77-31-20-45-15-10-9-11-16-45)68-58(56(51)43-76-63)72-27-25-69(6)26-28-72/h9-11,14-19,33H,1,12-13,20-32,34-37,41-43H2,2-8H3
• InChIKey: UHKFKGHPSLIOSI-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 147.03 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.50
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[3-[[5-cyano-3-methyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3-methyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The IUPAC name of 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[3-[[5-cyano-3-methyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3-methyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123188210) is 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[3-[[5-cyano-3-methyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3-methyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

What is the SMILES notation for 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[3-[[5-cyano-3-methyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3-methyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The canonical SMILES for 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[3-[[5-cyano-3-methyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3-methyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is C=C(C1=C(C(C#N)=CCC2(C)Cc3c(C#N)c(SCCc4cccc(CC5(C)Cc6c(C#N)c(SCCc7ccccc7)nc(N7CCN(C)CC7)c6CO5)c4)nc(N4CCCC4)c3CO2)CC(C)(C)OC1)N(C)CCOC.

What is the InChIKey of 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[3-[[5-cyano-3-methyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3-methyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The InChIKey is UHKFKGHPSLIOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H77N9O4S2/c1-44(70(7)29-30-73-8)54-41-74-61(2,3)35-49(54)48(38-64)19-22-62(4)36-50-52(39-65)59(67-57(55(50)42-75-62)71-23-12-13-24-71)78-32-21-46-17-14-18-47(33-46)34-63(5)37-51-53(40-66)60(77-31-20-45-15-10-9-11-16-45)68-58(56(51)43-76-63)72-27-25-69(6)26-28-72/h9-11,14-19,33H,1,12-13,20-32,34-37,41-43H2,2-8H3.

What are the key properties of 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[3-[[5-cyano-3-methyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3-methyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[3-[[5-cyano-3-methyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3-methyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 1088.50 g/mol, XLogP of 10.57, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[3-[[5-cyano-3-methyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3-methyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123188210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).