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

C46H61FN8O3S — CID 123431845

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

6-[1-[5-cyano-6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]propan-2-yl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123431845) has the molecular formula C46H61FN8O3S and a molecular weight of 825.11 g/mol. Its IUPAC name is 6-[1-[5-cyano-6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]propan-2-yl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-[5-cyano-6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]propan-2-yl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 123431845
• Molecular Formula: C46H61FN8O3S
• Molecular Weight: 825.11 g/mol
• Exact Mass: 824.46
• IUPAC Name: 6-[1-[5-cyano-6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]propan-2-yl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: CCCN1CCN(c2nc(C(C)CC3(C)Cc4c(C#N)c(SCCc5cccc(F)c5)nc(N5CCN(CCOC)CC5)c4CO3)c(C#N)c3c2COC(C)(C)C3)CC1
• InChI: InChI=1S/C46H61FN8O3S/c1-7-12-52-13-17-54(18-14-52)42-39-30-57-45(3,4)26-35(39)37(28-48)41(50-42)32(2)25-46(5)27-36-38(29-49)44(59-23-11-33-9-8-10-34(47)24-33)51-43(40(36)31-58-46)55-19-15-53(16-20-55)21-22-56-6/h8-10,24,32H,7,11-23,25-27,30-31H2,1-6H3
• InChIKey: SRGFOMXTELMAKJ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 114.01 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.11
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 6-[1-[5-cyano-6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]propan-2-yl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123431845) is 6-[1-[5-cyano-6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]propan-2-yl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

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

The canonical SMILES for 6-[1-[5-cyano-6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]propan-2-yl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CCCN1CCN(c2nc(C(C)CC3(C)Cc4c(C#N)c(SCCc5cccc(F)c5)nc(N5CCN(CCOC)CC5)c4CO3)c(C#N)c3c2COC(C)(C)C3)CC1.

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

The InChIKey is SRGFOMXTELMAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61FN8O3S/c1-7-12-52-13-17-54(18-14-52)42-39-30-57-45(3,4)26-35(39)37(28-48)41(50-42)32(2)25-46(5)27-36-38(29-49)44(59-23-11-33-9-8-10-34(47)24-33)51-43(40(36)31-58-46)55-19-15-53(16-20-55)21-22-56-6/h8-10,24,32H,7,11-23,25-27,30-31H2,1-6H3.

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

6-[1-[5-cyano-6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]propan-2-yl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 825.11 g/mol, XLogP of 6.87, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[5-cyano-6-[2-(3-fluorophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]propan-2-yl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123431845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).