7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine

C24H25BrClFN4O2 — CID 10347091

About 7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine

7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine (PubChem CID 10347091) has the molecular formula C24H25BrClFN4O2 and a molecular weight of 535.85 g/mol. Its IUPAC name is 7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: 7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
• PubChem CID: 10347091
• Molecular Formula: C24H25BrClFN4O2
• Molecular Weight: 535.85 g/mol
• Exact Mass: 534.08
• IUPAC Name: 7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
• SMILES: COc1cc2c(Nc3cc(Cl)c(Br)cc3F)ncnc2cc1OCC1C[C@@H]2CN(C)C[C@@H]2C1
• InChI: InChI=1S/C24H25BrClFN4O2/c1-31-9-14-3-13(4-15(14)10-31)11-33-23-8-20-16(5-22(23)32-2)24(29-12-28-20)30-21-7-18(26)17(25)6-19(21)27/h5-8,12-15H,3-4,9-11H2,1-2H3,(H,28,29,30)/t13?,14-,15+
• InChIKey: QHXZJCIGDNUSOB-GOOCMWNKSA-N
• XLogP: 5.90
• TPSA: 59.51 Ų
• H-Bond Donors: 1
• 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	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine?

The IUPAC name of 7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine (CID 10347091) is 7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine.

What is the SMILES notation for 7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine?

The canonical SMILES for 7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine is COc1cc2c(Nc3cc(Cl)c(Br)cc3F)ncnc2cc1OCC1C[C@@H]2CN(C)C[C@@H]2C1.

What is the InChIKey of 7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine?

The InChIKey is QHXZJCIGDNUSOB-GOOCMWNKSA-N. The full InChI is InChI=1S/C24H25BrClFN4O2/c1-31-9-14-3-13(4-15(14)10-31)11-33-23-8-20-16(5-22(23)32-2)24(29-12-28-20)30-21-7-18(26)17(25)6-19(21)27/h5-8,12-15H,3-4,9-11H2,1-2H3,(H,28,29,30)/t13?,14-,15+.

What are the key properties of 7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine?

7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine has a molecular weight of 535.85 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 10347091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).