7-[[(3aR,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-6-ol

C24H25BrClFN4O2 — CID 70801324

About 7-[[(3aR,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-6-ol

7-[[(3aR,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-6-ol (PubChem CID 70801324) has the molecular formula C24H25BrClFN4O2 and a molecular weight of 535.85 g/mol. Its IUPAC name is 7-[[(3aR,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-6-ol.

Molecular Properties

• Compound Name: 7-[[(3aR,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-6-ol
• PubChem CID: 70801324
• Molecular Formula: C24H25BrClFN4O2
• Molecular Weight: 535.85 g/mol
• Exact Mass: 534.08
• IUPAC Name: 7-[[(3aR,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-6-ol
• SMILES: CCN1C[C@H]2CC(COc3cc4ncnc(Nc5ccc(Br)c(Cl)c5F)c4cc3O)C[C@H]2C1
• InChI: InChI=1S/C24H25BrClFN4O2/c1-2-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15,32H,2,5-6,9-11H2,1H3,(H,28,29,30)/t13?,14-,15+
• InChIKey: WQLNMUYUQMQAJQ-GOOCMWNKSA-N
• XLogP: 5.99
• TPSA: 70.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.85
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(3aR,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-6-ol?

The IUPAC name of 7-[[(3aR,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-6-ol (CID 70801324) is 7-[[(3aR,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-6-ol.

What is the SMILES notation for 7-[[(3aR,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-6-ol?

The canonical SMILES for 7-[[(3aR,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-6-ol is CCN1C[C@H]2CC(COc3cc4ncnc(Nc5ccc(Br)c(Cl)c5F)c4cc3O)C[C@H]2C1.

What is the InChIKey of 7-[[(3aR,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-6-ol?

The InChIKey is WQLNMUYUQMQAJQ-GOOCMWNKSA-N. The full InChI is InChI=1S/C24H25BrClFN4O2/c1-2-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15,32H,2,5-6,9-11H2,1H3,(H,28,29,30)/t13?,14-,15+.

What are the key properties of 7-[[(3aR,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-6-ol?

7-[[(3aR,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-6-ol has a molecular weight of 535.85 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3aR,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-6-ol is sourced from PubChem (CID 70801324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).