3-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2-methylaniline

C27H34N6O — CID 162766167

About 3-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2-methylaniline

3-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2-methylaniline (PubChem CID 162766167) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2-methylaniline.

Molecular Properties

• Compound Name: 3-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2-methylaniline
• PubChem CID: 162766167
• Molecular Formula: C27H34N6O
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.28
• IUPAC Name: 3-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2-methylaniline
• SMILES: Cc1c(N)cccc1-c1ccc2c(N3C4CCC3CNC4)nc(OC[C@@H]3CCCN3C)nc2c1
• InChI: InChI=1S/C27H34N6O/c1-17-22(6-3-7-24(17)28)18-8-11-23-25(13-18)30-27(34-16-21-5-4-12-32(21)2)31-26(23)33-19-9-10-20(33)15-29-14-19/h3,6-8,11,13,19-21,29H,4-5,9-10,12,14-16,28H2,1-2H3/t19?,20?,21-/m0/s1
• InChIKey: SONOJSXTMSLUIS-CBNMVNINSA-N
• XLogP: 3.60
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2-methylaniline?

The IUPAC name of 3-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2-methylaniline (CID 162766167) is 3-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2-methylaniline.

What is the SMILES notation for 3-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2-methylaniline?

The canonical SMILES for 3-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2-methylaniline is Cc1c(N)cccc1-c1ccc2c(N3C4CCC3CNC4)nc(OC[C@@H]3CCCN3C)nc2c1.

What is the InChIKey of 3-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2-methylaniline?

The InChIKey is SONOJSXTMSLUIS-CBNMVNINSA-N. The full InChI is InChI=1S/C27H34N6O/c1-17-22(6-3-7-24(17)28)18-8-11-23-25(13-18)30-27(34-16-21-5-4-12-32(21)2)31-26(23)33-19-9-10-20(33)15-29-14-19/h3,6-8,11,13,19-21,29H,4-5,9-10,12,14-16,28H2,1-2H3/t19?,20?,21-/m0/s1.

What are the key properties of 3-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2-methylaniline?

3-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2-methylaniline has a molecular weight of 458.61 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2-methylaniline is sourced from PubChem (CID 162766167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).