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-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C60H71N9O7S2 — CID 123842088

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-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3-methyl-8-morpholin-4-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-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123842088) has the molecular formula C60H71N9O7S2 and a molecular weight of 1094.42 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-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3-methyl-8-morpholin-4-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-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 123842088
• Molecular Formula: C60H71N9O7S2
• Molecular Weight: 1094.42 g/mol
• Exact Mass: 1093.49
• 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-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: C=C(C1=C(C(C#N)=CCC2(C)Cc3c(C#N)c(S(=O)CCc4cccc(CC5(C)Cc6c(C#N)c(SCc7ccccn7)nc(N7CCOCC7)c6CO5)c4)nc(N4CCOCC4)c3CO2)CC(C)(C)OC1)N(C)CCOC
• InChI: InChI=1S/C60H71N9O7S2/c1-41(67(6)18-23-71-7)51-37-74-58(2,3)31-46(51)44(34-61)14-16-59(4)32-48-50(36-63)57(66-55(53(48)38-75-59)69-21-26-73-27-22-69)78(70)28-15-42-11-10-12-43(29-42)30-60(5)33-47-49(35-62)56(77-40-45-13-8-9-17-64-45)65-54(52(47)39-76-60)68-19-24-72-25-20-68/h8-14,17,29H,1,15-16,18-28,30-33,37-40H2,2-7H3
• InChIKey: CMFZYYYSCNCKPP-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 192.21 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.42
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3-methyl-8-morpholin-4-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-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123842088) 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-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3-methyl-8-morpholin-4-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-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3-methyl-8-morpholin-4-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-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is C=C(C1=C(C(C#N)=CCC2(C)Cc3c(C#N)c(S(=O)CCc4cccc(CC5(C)Cc6c(C#N)c(SCc7ccccn7)nc(N7CCOCC7)c6CO5)c4)nc(N4CCOCC4)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-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The InChIKey is CMFZYYYSCNCKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H71N9O7S2/c1-41(67(6)18-23-71-7)51-37-74-58(2,3)31-46(51)44(34-61)14-16-59(4)32-48-50(36-63)57(66-55(53(48)38-75-59)69-21-26-73-27-22-69)78(70)28-15-42-11-10-12-43(29-42)30-60(5)33-47-49(35-62)56(77-40-45-13-8-9-17-64-45)65-54(52(47)39-76-60)68-19-24-72-25-20-68/h8-14,17,29H,1,15-16,18-28,30-33,37-40H2,2-7H3.

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-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3-methyl-8-morpholin-4-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-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 1094.42 g/mol, XLogP of 8.26, 19 rotatable bonds, 0 hydrogen bond donors, and 17 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-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfinyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123842088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).