6-[5-[[2-(3-fluoro-3-propan-2-ylhexyl)-7-[[methyl-[[2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-(5-propyl-2-pyridinyl)phenyl]methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]pyridine-3-carbonitrile

C59H71FN8O2S — CID 91336967

About 6-[5-[[2-(3-fluoro-3-propan-2-ylhexyl)-7-[[methyl-[[2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-(5-propyl-2-pyridinyl)phenyl]methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]pyridine-3-carbonitrile

6-[5-[[2-(3-fluoro-3-propan-2-ylhexyl)-7-[[methyl-[[2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-(5-propyl-2-pyridinyl)phenyl]methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]pyridine-3-carbonitrile (PubChem CID 91336967) has the molecular formula C59H71FN8O2S and a molecular weight of 975.34 g/mol. Its IUPAC name is 6-[5-[[2-(3-fluoro-3-propan-2-ylhexyl)-7-[[methyl-[[2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-(5-propyl-2-pyridinyl)phenyl]methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[5-[[2-(3-fluoro-3-propan-2-ylhexyl)-7-[[methyl-[[2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-(5-propyl-2-pyridinyl)phenyl]methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]pyridine-3-carbonitrile
• PubChem CID: 91336967
• Molecular Formula: C59H71FN8O2S
• Molecular Weight: 975.34 g/mol
• Exact Mass: 974.54
• IUPAC Name: 6-[5-[[2-(3-fluoro-3-propan-2-ylhexyl)-7-[[methyl-[[2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-(5-propyl-2-pyridinyl)phenyl]methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]pyridine-3-carbonitrile
• SMILES: CCCc1ccc(-c2cc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)cc(CN(C)Cc3cc4c(c(Nc5ccc(C)c(-c6ccc(C#N)cn6)c5)c3)CCN(CCC(F)(CCC)C(C)C)C4)c2C)nc1
• InChI: InChI=1S/C59H71FN8O2S/c1-9-12-43-16-19-56(62-34-43)54-32-50(65-57-14-11-13-46-39-68(71(8,69)70)26-22-51(46)57)30-47(42(54)6)37-66(7)36-45-28-48-38-67(27-24-59(60,23-10-2)40(3)4)25-21-52(48)58(29-45)64-49-18-15-41(5)53(31-49)55-20-17-44(33-61)35-63-55/h11,13-20,28-32,34-35,40,64-65H,9-10,12,21-27,36-39H2,1-8H3
• InChIKey: OKOCHDPTNMCPOQ-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 117.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.34
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[2-(3-fluoro-3-propan-2-ylhexyl)-7-[[methyl-[[2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-(5-propyl-2-pyridinyl)phenyl]methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[5-[[2-(3-fluoro-3-propan-2-ylhexyl)-7-[[methyl-[[2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-(5-propyl-2-pyridinyl)phenyl]methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]pyridine-3-carbonitrile (CID 91336967) is 6-[5-[[2-(3-fluoro-3-propan-2-ylhexyl)-7-[[methyl-[[2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-(5-propyl-2-pyridinyl)phenyl]methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[5-[[2-(3-fluoro-3-propan-2-ylhexyl)-7-[[methyl-[[2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-(5-propyl-2-pyridinyl)phenyl]methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[5-[[2-(3-fluoro-3-propan-2-ylhexyl)-7-[[methyl-[[2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-(5-propyl-2-pyridinyl)phenyl]methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]pyridine-3-carbonitrile is CCCc1ccc(-c2cc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)cc(CN(C)Cc3cc4c(c(Nc5ccc(C)c(-c6ccc(C#N)cn6)c5)c3)CCN(CCC(F)(CCC)C(C)C)C4)c2C)nc1.

What is the InChIKey of 6-[5-[[2-(3-fluoro-3-propan-2-ylhexyl)-7-[[methyl-[[2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-(5-propyl-2-pyridinyl)phenyl]methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]pyridine-3-carbonitrile?

The InChIKey is OKOCHDPTNMCPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H71FN8O2S/c1-9-12-43-16-19-56(62-34-43)54-32-50(65-57-14-11-13-46-39-68(71(8,69)70)26-22-51(46)57)30-47(42(54)6)37-66(7)36-45-28-48-38-67(27-24-59(60,23-10-2)40(3)4)25-21-52(48)58(29-45)64-49-18-15-41(5)53(31-49)55-20-17-44(33-61)35-63-55/h11,13-20,28-32,34-35,40,64-65H,9-10,12,21-27,36-39H2,1-8H3.

What are the key properties of 6-[5-[[2-(3-fluoro-3-propan-2-ylhexyl)-7-[[methyl-[[2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-(5-propyl-2-pyridinyl)phenyl]methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]pyridine-3-carbonitrile?

6-[5-[[2-(3-fluoro-3-propan-2-ylhexyl)-7-[[methyl-[[2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-(5-propyl-2-pyridinyl)phenyl]methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]pyridine-3-carbonitrile has a molecular weight of 975.34 g/mol, XLogP of 12.60, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[[2-(3-fluoro-3-propan-2-ylhexyl)-7-[[methyl-[[2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-(5-propyl-2-pyridinyl)phenyl]methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 91336967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).