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

C32H34F2N8OS — CID 176883188

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

2-amino-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 176883188) has the molecular formula C32H34F2N8OS and a molecular weight of 616.74 g/mol. Its IUPAC name is 2-amino-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 176883188
• Molecular Formula: C32H34F2N8OS
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.25
• IUPAC Name: 2-amino-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: CCN1CC/C(=C\F)[C@](C)(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cnc(-c4cccc5sc(N)c(C#N)c45)c(F)c3n2)C1
• InChI: InChI=1S/C32H34F2N8OS/c1-3-41-10-9-18(11-33)32(2,16-41)17-43-31-39-28-23(30(40-31)42-14-19-7-8-20(15-42)38-19)13-37-27(26(28)34)21-5-4-6-24-25(21)22(12-35)29(36)44-24/h4-6,11,13,19-20,38H,3,7-10,14-17,36H2,1-2H3/b18-11+/t19-,20+,32-/m0/s1
• InChIKey: IWTVUDSVRQSMCE-UPDLPOLFSA-N
• XLogP: 5.40
• TPSA: 116.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile (CID 176883188) is 2-amino-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile is CCN1CC/C(=C\F)[C@](C)(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cnc(-c4cccc5sc(N)c(C#N)c45)c(F)c3n2)C1.

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

The InChIKey is IWTVUDSVRQSMCE-UPDLPOLFSA-N. The full InChI is InChI=1S/C32H34F2N8OS/c1-3-41-10-9-18(11-33)32(2,16-41)17-43-31-39-28-23(30(40-31)42-14-19-7-8-20(15-42)38-19)13-37-27(26(28)34)21-5-4-6-24-25(21)22(12-35)29(36)44-24/h4-6,11,13,19-20,38H,3,7-10,14-17,36H2,1-2H3/b18-11+/t19-,20+,32-/m0/s1.

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

2-amino-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 616.74 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176883188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).