3-chloro-5-[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]-4-(2,4-difluorophenyl)aniline

C34H33ClF4N6O — CID 166522560

About 3-chloro-5-[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]-4-(2,4-difluorophenyl)aniline

3-chloro-5-[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]-4-(2,4-difluorophenyl)aniline (PubChem CID 166522560) has the molecular formula C34H33ClF4N6O and a molecular weight of 653.12 g/mol. Its IUPAC name is 3-chloro-5-[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]-4-(2,4-difluorophenyl)aniline.

Molecular Properties

• Compound Name: 3-chloro-5-[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]-4-(2,4-difluorophenyl)aniline
• PubChem CID: 166522560
• Molecular Formula: C34H33ClF4N6O
• Molecular Weight: 653.12 g/mol
• Exact Mass: 652.23
• IUPAC Name: 3-chloro-5-[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]-4-(2,4-difluorophenyl)aniline
• SMILES: Nc1cc(Cl)c(-c2ccc(F)cc2F)c(-c2ccc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1
• InChI: InChI=1S/C34H33ClF4N6O/c35-27-12-20(40)11-26(29(27)24-5-2-18(36)10-28(24)38)23-6-7-25-31(30(23)39)42-33(43-32(25)44-15-21-3-4-22(16-44)41-21)46-17-34-8-1-9-45(34)14-19(37)13-34/h2,5-7,10-12,19,21-22,41H,1,3-4,8-9,13-17,40H2/t19-,21-,22+,34+/m1/s1
• InChIKey: JCAGSTJBEPLIFH-HKZQTNHASA-N
• XLogP: 6.51
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.12
LogP ≤ 5	6.51
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-chloro-5-[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]-4-(2,4-difluorophenyl)aniline?

The IUPAC name of 3-chloro-5-[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]-4-(2,4-difluorophenyl)aniline (CID 166522560) is 3-chloro-5-[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]-4-(2,4-difluorophenyl)aniline.

What is the SMILES notation for 3-chloro-5-[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]-4-(2,4-difluorophenyl)aniline?

The canonical SMILES for 3-chloro-5-[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]-4-(2,4-difluorophenyl)aniline is Nc1cc(Cl)c(-c2ccc(F)cc2F)c(-c2ccc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1.

What is the InChIKey of 3-chloro-5-[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]-4-(2,4-difluorophenyl)aniline?

The InChIKey is JCAGSTJBEPLIFH-HKZQTNHASA-N. The full InChI is InChI=1S/C34H33ClF4N6O/c35-27-12-20(40)11-26(29(27)24-5-2-18(36)10-28(24)38)23-6-7-25-31(30(23)39)42-33(43-32(25)44-15-21-3-4-22(16-44)41-21)46-17-34-8-1-9-45(34)14-19(37)13-34/h2,5-7,10-12,19,21-22,41H,1,3-4,8-9,13-17,40H2/t19-,21-,22+,34+/m1/s1.

What are the key properties of 3-chloro-5-[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]-4-(2,4-difluorophenyl)aniline?

3-chloro-5-[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]-4-(2,4-difluorophenyl)aniline has a molecular weight of 653.12 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[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]-4-(2,4-difluorophenyl)aniline is sourced from PubChem (CID 166522560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).