2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile

C33H34F4N8O2S — CID 176883280

About 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile (PubChem CID 176883280) has the molecular formula C33H34F4N8O2S and a molecular weight of 682.75 g/mol. Its IUPAC name is 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 176883280
• Molecular Formula: C33H34F4N8O2S
• Molecular Weight: 682.75 g/mol
• Exact Mass: 682.25
• IUPAC Name: 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile
• SMILES: CCN1CC/C(=C\F)[C@](C)(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3c(OC)nc(-c4c(F)cc(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1
• InChI: InChI=1S/C33H34F4N8O2S/c1-4-44-8-7-16(10-34)33(2,14-44)15-47-32-42-27-24(30(43-32)45-12-17-5-6-18(13-45)40-17)31(46-3)41-26(25(27)37)23-20(35)9-21(36)28-22(23)19(11-38)29(39)48-28/h9-10,17-18,40H,4-8,12-15,39H2,1-3H3/b16-10+/t17-,18+,33-/m0/s1
• InChIKey: ASYVCHRRZNVFME-WLJZLVJFSA-N
• XLogP: 5.69
• TPSA: 125.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.75
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile (CID 176883280) is 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile is CCN1CC/C(=C\F)[C@](C)(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3c(OC)nc(-c4c(F)cc(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1.

What is the InChIKey of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is ASYVCHRRZNVFME-WLJZLVJFSA-N. The full InChI is InChI=1S/C33H34F4N8O2S/c1-4-44-8-7-16(10-34)33(2,14-44)15-47-32-42-27-24(30(43-32)45-12-17-5-6-18(13-45)40-17)31(46-3)41-26(25(27)37)23-20(35)9-21(36)28-22(23)19(11-38)29(39)48-28/h9-10,17-18,40H,4-8,12-15,39H2,1-3H3/b16-10+/t17-,18+,33-/m0/s1.

What are the key properties of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 682.75 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176883280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).