2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

C32H32ClF2N7OS — CID 171479071

About 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 171479071) has the molecular formula C32H32ClF2N7OS and a molecular weight of 636.17 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 171479071
• Molecular Formula: C32H32ClF2N7OS
• Molecular Weight: 636.17 g/mol
• Exact Mass: 635.20
• IUPAC Name: 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: CN1CC/C(=C\F)[C@](C)(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cc(Cl)c(-c4cccc5sc(N)c(C#N)c45)c(F)c3n2)C1
• InChI: InChI=1S/C32H32ClF2N7OS/c1-32(15-41(2)9-8-17(32)11-34)16-43-31-39-28-21(30(40-31)42-13-18-6-7-19(14-42)38-18)10-23(33)26(27(28)35)20-4-3-5-24-25(20)22(12-36)29(37)44-24/h3-5,10-11,18-19,38H,6-9,13-16,37H2,1-2H3/b17-11+/t18-,19+,32-/m0/s1
• InChIKey: TUXPFGNSZPVNNK-JPTZAOEESA-N
• XLogP: 6.27
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.17
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 171479071) is 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is CN1CC/C(=C\F)[C@](C)(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cc(Cl)c(-c4cccc5sc(N)c(C#N)c45)c(F)c3n2)C1.

What is the InChIKey of 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is TUXPFGNSZPVNNK-JPTZAOEESA-N. The full InChI is InChI=1S/C32H32ClF2N7OS/c1-32(15-41(2)9-8-17(32)11-34)16-43-31-39-28-21(30(40-31)42-13-18-6-7-19(14-42)38-18)10-23(33)26(27(28)35)20-4-3-5-24-25(20)22(12-36)29(37)44-24/h3-5,10-11,18-19,38H,6-9,13-16,37H2,1-2H3/b17-11+/t18-,19+,32-/m0/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 636.17 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 171479071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).