4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine

C33H35F3N6O — CID 171748789

About 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine

4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine (PubChem CID 171748789) has the molecular formula C33H35F3N6O and a molecular weight of 588.68 g/mol. Its IUPAC name is 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine
• PubChem CID: 171748789
• Molecular Formula: C33H35F3N6O
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.28
• IUPAC Name: 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine
• SMILES: Nc1cc(-c2ccc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)cccc2c1
• InChI: InChI=1S/C33H35F3N6O/c34-20-15-33(10-2-11-42(33)16-20)18-43-32-39-30-25(31(40-32)41-12-9-22-5-6-23(17-41)38-22)8-7-24(29(30)36)26-14-21(37)13-19-3-1-4-27(35)28(19)26/h1,3-4,7-8,13-14,20,22-23,38H,2,5-6,9-12,15-18,37H2/t20-,22-,23+,33+/m1/s1
• InChIKey: IJTVAIAGOOQKDO-QARNKUEISA-N
• XLogP: 5.60
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	5.60
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 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine?

The IUPAC name of 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine (CID 171748789) is 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine.

What is the SMILES notation for 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine?

The canonical SMILES for 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine is Nc1cc(-c2ccc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)cccc2c1.

What is the InChIKey of 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine?

The InChIKey is IJTVAIAGOOQKDO-QARNKUEISA-N. The full InChI is InChI=1S/C33H35F3N6O/c34-20-15-33(10-2-11-42(33)16-20)18-43-32-39-30-25(31(40-32)41-12-9-22-5-6-23(17-41)38-22)8-7-24(29(30)36)26-14-21(37)13-19-3-1-4-27(35)28(19)26/h1,3-4,7-8,13-14,20,22-23,38H,2,5-6,9-12,15-18,37H2/t20-,22-,23+,33+/m1/s1.

What are the key properties of 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine?

4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine has a molecular weight of 588.68 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine is sourced from PubChem (CID 171748789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).