5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylazetidin-2-yl]methoxy]quinazolin-7-yl]-2-methyl-1-benzothiophene-4-carbonitrile

C29H30FN7OS — CID 166536070

About 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylazetidin-2-yl]methoxy]quinazolin-7-yl]-2-methyl-1-benzothiophene-4-carbonitrile

5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylazetidin-2-yl]methoxy]quinazolin-7-yl]-2-methyl-1-benzothiophene-4-carbonitrile (PubChem CID 166536070) has the molecular formula C29H30FN7OS and a molecular weight of 543.67 g/mol. Its IUPAC name is 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylazetidin-2-yl]methoxy]quinazolin-7-yl]-2-methyl-1-benzothiophene-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylazetidin-2-yl]methoxy]quinazolin-7-yl]-2-methyl-1-benzothiophene-4-carbonitrile
• PubChem CID: 166536070
• Molecular Formula: C29H30FN7OS
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.22
• IUPAC Name: 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylazetidin-2-yl]methoxy]quinazolin-7-yl]-2-methyl-1-benzothiophene-4-carbonitrile
• SMILES: Cc1sc2ccc(N)c(C#N)c2c1-c1ccc2c(N3CC4CCC(C3)N4)nc(OC[C@@H]3CCN3C)nc2c1F
• InChI: InChI=1S/C29H30FN7OS/c1-15-24(25-21(11-31)22(32)7-8-23(25)39-15)19-5-6-20-27(26(19)30)34-29(38-14-18-9-10-36(18)2)35-28(20)37-12-16-3-4-17(13-37)33-16/h5-8,16-18,33H,3-4,9-10,12-14,32H2,1-2H3/t16?,17?,18-/m0/s1
• InChIKey: COCXKLDPFWAQTF-ABHNRTSZSA-N
• XLogP: 4.44
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylazetidin-2-yl]methoxy]quinazolin-7-yl]-2-methyl-1-benzothiophene-4-carbonitrile?

The IUPAC name of 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylazetidin-2-yl]methoxy]quinazolin-7-yl]-2-methyl-1-benzothiophene-4-carbonitrile (CID 166536070) is 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylazetidin-2-yl]methoxy]quinazolin-7-yl]-2-methyl-1-benzothiophene-4-carbonitrile.

What is the SMILES notation for 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylazetidin-2-yl]methoxy]quinazolin-7-yl]-2-methyl-1-benzothiophene-4-carbonitrile?

The canonical SMILES for 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylazetidin-2-yl]methoxy]quinazolin-7-yl]-2-methyl-1-benzothiophene-4-carbonitrile is Cc1sc2ccc(N)c(C#N)c2c1-c1ccc2c(N3CC4CCC(C3)N4)nc(OC[C@@H]3CCN3C)nc2c1F.

What is the InChIKey of 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylazetidin-2-yl]methoxy]quinazolin-7-yl]-2-methyl-1-benzothiophene-4-carbonitrile?

The InChIKey is COCXKLDPFWAQTF-ABHNRTSZSA-N. The full InChI is InChI=1S/C29H30FN7OS/c1-15-24(25-21(11-31)22(32)7-8-23(25)39-15)19-5-6-20-27(26(19)30)34-29(38-14-18-9-10-36(18)2)35-28(20)37-12-16-3-4-17(13-37)33-16/h5-8,16-18,33H,3-4,9-10,12-14,32H2,1-2H3/t16?,17?,18-/m0/s1.

What are the key properties of 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylazetidin-2-yl]methoxy]quinazolin-7-yl]-2-methyl-1-benzothiophene-4-carbonitrile?

5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylazetidin-2-yl]methoxy]quinazolin-7-yl]-2-methyl-1-benzothiophene-4-carbonitrile has a molecular weight of 543.67 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylazetidin-2-yl]methoxy]quinazolin-7-yl]-2-methyl-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 166536070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).