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

C49H62N10O3S2 — CID 123345186

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

6-[2-[4-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-pyridinyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123345186) has the molecular formula C49H62N10O3S2 and a molecular weight of 903.24 g/mol. Its IUPAC name is 6-[2-[4-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-pyridinyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[4-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-pyridinyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 123345186
• Molecular Formula: C49H62N10O3S2
• Molecular Weight: 903.24 g/mol
• Exact Mass: 902.44
• IUPAC Name: 6-[2-[4-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-pyridinyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: COCCN1CCN(c2nc(SCCc3cc(CC4(C)Cc5c(C#N)c(SCCc6ccccn6)nc(N6CCCN(C)CC6)c5CO4)ccn3)c(C#N)c3c2COC(C)(C)C3)CC1
• InChI: InChI=1S/C49H62N10O3S2/c1-48(2)29-38-40(31-50)46(55-45(42(38)33-61-48)59-21-18-57(19-22-59)23-24-60-5)64-26-12-37-27-35(10-14-53-37)28-49(3)30-39-41(32-51)47(63-25-11-36-9-6-7-13-52-36)54-44(43(39)34-62-49)58-16-8-15-56(4)17-20-58/h6-7,9-10,13-14,27H,8,11-12,15-26,28-30,33-34H2,1-5H3
• InChIKey: BVQAKVZKSFOPQF-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 139.79 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.24
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 6-[2-[4-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-pyridinyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123345186) is 6-[2-[4-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-pyridinyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

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

The canonical SMILES for 6-[2-[4-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-pyridinyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COCCN1CCN(c2nc(SCCc3cc(CC4(C)Cc5c(C#N)c(SCCc6ccccn6)nc(N6CCCN(C)CC6)c5CO4)ccn3)c(C#N)c3c2COC(C)(C)C3)CC1.

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

The InChIKey is BVQAKVZKSFOPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N10O3S2/c1-48(2)29-38-40(31-50)46(55-45(42(38)33-61-48)59-21-18-57(19-22-59)23-24-60-5)64-26-12-37-27-35(10-14-53-37)28-49(3)30-39-41(32-51)47(63-25-11-36-9-6-7-13-52-36)54-44(43(39)34-62-49)58-16-8-15-56(4)17-20-58/h6-7,9-10,13-14,27H,8,11-12,15-26,28-30,33-34H2,1-5H3.

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

6-[2-[4-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-pyridinyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 903.24 g/mol, XLogP of 6.52, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-2-pyridinyl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123345186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).