6-[2-[3-[[5-cyano-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]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C70H80N10O4S3 — CID 123312050

IUPAC6-[2-[3-[[5-cyano-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]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCN1CCN(c2nc(SCCc3ccccc3)c(C#N)c3c2COC(C)(Cc2cccc(CCSc4nc(N5CCCC5)c5c(c4C#N)CC(C)(Cc4cccc(CCSc6nc(N7CCOCC7)c7c(c6C#N)CC(C)(C)OC7)c4)OC5)c2)C3)CC1
InChIInChI=1S/C70H80N10O4S3/c1-68(2)39-53-56(42-71)65(76-64(59(53)45-82-68)80-28-30-81-31-29-80)86-33-20-49-15-11-17-51(35-49)37-69(3)40-54-57(43-72)66(74-62(60(54)46-83-69)78-22-9-10-23-78)87-34-21-50-16-12-18-52(36-50)38-70(4)41-55-58(44-73)67(85-32-19-48-13-7-6-8-14-48)75-63(61(55)47-84-70)79-26-24-77(5)25-27-79/h6-8,11-18,35-36H,9-10,19-34,37-41,45-47H2,1-5H3
InChIKeyOKKSUKGZEQYMEX-UHFFFAOYSA-N
MW1221.68 g/mol
LogP11.68
Rot. Bonds19

About 6-[2-[3-[[5-cyano-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]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-[2-[3-[[5-cyano-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]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123312050) has the molecular formula C70H80N10O4S3 and a molecular weight of 1221.68 g/mol. Its IUPAC name is 6-[2-[3-[[5-cyano-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]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[2-[3-[[5-cyano-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]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID123312050
Molecular FormulaC70H80N10O4S3
Molecular Weight1221.68 g/mol
Exact Mass1220.55
IUPAC Name6-[2-[3-[[5-cyano-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]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCN1CCN(c2nc(SCCc3ccccc3)c(C#N)c3c2COC(C)(Cc2cccc(CCSc4nc(N5CCCC5)c5c(c4C#N)CC(C)(Cc4cccc(CCSc6nc(N7CCOCC7)c7c(c6C#N)CC(C)(C)OC7)c4)OC5)c2)C3)CC1
InChIInChI=1S/C70H80N10O4S3/c1-68(2)39-53-56(42-71)65(76-64(59(53)45-82-68)80-28-30-81-31-29-80)86-33-20-49-15-11-17-51(35-49)37-69(3)40-54-57(43-72)66(74-62(60(54)46-83-69)78-22-9-10-23-78)87-34-21-50-16-12-18-52(36-50)38-70(4)41-55-58(44-73)67(85-32-19-48-13-7-6-8-14-48)75-63(61(55)47-84-70)79-26-24-77(5)25-27-79/h6-8,11-18,35-36H,9-10,19-34,37-41,45-47H2,1-5H3
InChIKeyOKKSUKGZEQYMEX-UHFFFAOYSA-N
XLogP11.68
TPSA159.92 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.68
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 6-[2-[3-[[5-cyano-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]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[[5-cyano-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]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-[2-[3-[[5-cyano-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]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123312050) is 6-[2-[3-[[5-cyano-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]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-[2-[3-[[5-cyano-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]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-[2-[3-[[5-cyano-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]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CN1CCN(c2nc(SCCc3ccccc3)c(C#N)c3c2COC(C)(Cc2cccc(CCSc4nc(N5CCCC5)c5c(c4C#N)CC(C)(Cc4cccc(CCSc6nc(N7CCOCC7)c7c(c6C#N)CC(C)(C)OC7)c4)OC5)c2)C3)CC1.
What is the InChIKey of 6-[2-[3-[[5-cyano-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]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is OKKSUKGZEQYMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H80N10O4S3/c1-68(2)39-53-56(42-71)65(76-64(59(53)45-82-68)80-28-30-81-31-29-80)86-33-20-49-15-11-17-51(35-49)37-69(3)40-54-57(43-72)66(74-62(60(54)46-83-69)78-22-9-10-23-78)87-34-21-50-16-12-18-52(36-50)38-70(4)41-55-58(44-73)67(85-32-19-48-13-7-6-8-14-48)75-63(61(55)47-84-70)79-26-24-77(5)25-27-79/h6-8,11-18,35-36H,9-10,19-34,37-41,45-47H2,1-5H3.
What are the key properties of 6-[2-[3-[[5-cyano-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]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-[2-[3-[[5-cyano-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]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 1221.68 g/mol, XLogP of 11.68, 19 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[[5-cyano-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]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123312050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).