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

C33H37F3N8O2S — CID 176883422

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

2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-1-ethyl-4-(fluoromethyl)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 176883422) has the molecular formula C33H37F3N8O2S and a molecular weight of 666.77 g/mol. Its IUPAC name is 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-1-ethyl-4-(fluoromethyl)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-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,4S)-1-ethyl-4-(fluoromethyl)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 176883422
• Molecular Formula: C33H37F3N8O2S
• Molecular Weight: 666.77 g/mol
• Exact Mass: 666.27
• IUPAC Name: 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-1-ethyl-4-(fluoromethyl)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CCN1CC[C@H](CF)[C@](C)(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3c(OC)nc(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1
• InChI: InChI=1S/C33H37F3N8O2S/c1-4-43-10-9-17(11-34)33(2,15-43)16-46-32-41-27-24(30(42-32)44-13-18-5-6-19(14-44)39-18)31(45-3)40-26(25(27)36)20-7-8-22(35)28-23(20)21(12-37)29(38)47-28/h7-8,17-19,39H,4-6,9-11,13-16,38H2,1-3H3/t17-,18-,19+,33+/m1/s1
• InChIKey: UISXYGVHSXQQNN-IMCLDEGOSA-N
• XLogP: 5.28
• TPSA: 125.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.77
LogP ≤ 5	5.28
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,4S)-1-ethyl-4-(fluoromethyl)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-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,4S)-1-ethyl-4-(fluoromethyl)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 176883422) is 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-1-ethyl-4-(fluoromethyl)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-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,4S)-1-ethyl-4-(fluoromethyl)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-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,4S)-1-ethyl-4-(fluoromethyl)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CCN1CC[C@H](CF)[C@](C)(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3c(OC)nc(-c4ccc(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,4S)-1-ethyl-4-(fluoromethyl)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is UISXYGVHSXQQNN-IMCLDEGOSA-N. The full InChI is InChI=1S/C33H37F3N8O2S/c1-4-43-10-9-17(11-34)33(2,15-43)16-46-32-41-27-24(30(42-32)44-13-18-5-6-19(14-44)39-18)31(45-3)40-26(25(27)36)20-7-8-22(35)28-23(20)21(12-37)29(38)47-28/h7-8,17-19,39H,4-6,9-11,13-16,38H2,1-3H3/t17-,18-,19+,33+/m1/s1.

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

2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-1-ethyl-4-(fluoromethyl)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 666.77 g/mol, XLogP of 5.28, 8 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,4S)-1-ethyl-4-(fluoromethyl)-3-methylpiperidin-3-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176883422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).