2-chloro-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoroaniline

C28H30ClF3N6O — CID 166522546

About 2-chloro-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoroaniline

2-chloro-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoroaniline (PubChem CID 166522546) has the molecular formula C28H30ClF3N6O and a molecular weight of 559.04 g/mol. Its IUPAC name is 2-chloro-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoroaniline.

Molecular Properties

• Compound Name: 2-chloro-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoroaniline
• PubChem CID: 166522546
• Molecular Formula: C28H30ClF3N6O
• Molecular Weight: 559.04 g/mol
• Exact Mass: 558.21
• IUPAC Name: 2-chloro-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoroaniline
• SMILES: Nc1cc(F)cc(-c2ccc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1Cl
• InChI: InChI=1S/C28H30ClF3N6O/c29-23-21(8-15(30)9-22(23)33)19-4-5-20-25(24(19)32)35-27(36-26(20)37-12-17-2-3-18(13-37)34-17)39-14-28-6-1-7-38(28)11-16(31)10-28/h4-5,8-9,16-18,34H,1-3,6-7,10-14,33H2/t16-,17-,18+,28+/m1/s1
• InChIKey: ZWUOGYOLSLABDC-DNSULAHJSA-N
• XLogP: 4.71
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.04
LogP ≤ 5	4.71
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 2-chloro-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoroaniline?

The IUPAC name of 2-chloro-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoroaniline (CID 166522546) is 2-chloro-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoroaniline.

What is the SMILES notation for 2-chloro-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoroaniline?

The canonical SMILES for 2-chloro-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoroaniline is Nc1cc(F)cc(-c2ccc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1Cl.

What is the InChIKey of 2-chloro-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoroaniline?

The InChIKey is ZWUOGYOLSLABDC-DNSULAHJSA-N. The full InChI is InChI=1S/C28H30ClF3N6O/c29-23-21(8-15(30)9-22(23)33)19-4-5-20-25(24(19)32)35-27(36-26(20)37-12-17-2-3-18(13-37)34-17)39-14-28-6-1-7-38(28)11-16(31)10-28/h4-5,8-9,16-18,34H,1-3,6-7,10-14,33H2/t16-,17-,18+,28+/m1/s1.

What are the key properties of 2-chloro-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoroaniline?

2-chloro-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoroaniline has a molecular weight of 559.04 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoroaniline is sourced from PubChem (CID 166522546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).