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

C27H31BrClFN4O2 — CID 10393395

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

7-[[(3aS,6aR)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine (PubChem CID 10393395) has the molecular formula C27H31BrClFN4O2 and a molecular weight of 577.93 g/mol. Its IUPAC name is 7-[[(3aS,6aR)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: 7-[[(3aS,6aR)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
• PubChem CID: 10393395
• Molecular Formula: C27H31BrClFN4O2
• Molecular Weight: 577.93 g/mol
• Exact Mass: 576.13
• IUPAC Name: 7-[[(3aS,6aR)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
• SMILES: COc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCC1C[C@@H]2CN(CC(C)C)C[C@@H]2C1
• InChI: InChI=1S/C27H31BrClFN4O2/c1-15(2)10-34-11-17-6-16(7-18(17)12-34)13-36-24-9-22-19(8-23(24)35-3)27(32-14-31-22)33-21-5-4-20(28)25(29)26(21)30/h4-5,8-9,14-18H,6-7,10-13H2,1-3H3,(H,31,32,33)/t16?,17-,18+
• InChIKey: WQHZIFFISAIJEF-AYHJJNSGSA-N
• XLogP: 6.93
• TPSA: 59.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.93
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
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-[[(3aS,6aR)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine?

The IUPAC name of 7-[[(3aS,6aR)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine (CID 10393395) is 7-[[(3aS,6aR)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine.

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

The canonical SMILES for 7-[[(3aS,6aR)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine is COc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCC1C[C@@H]2CN(CC(C)C)C[C@@H]2C1.

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

The InChIKey is WQHZIFFISAIJEF-AYHJJNSGSA-N. The full InChI is InChI=1S/C27H31BrClFN4O2/c1-15(2)10-34-11-17-6-16(7-18(17)12-34)13-36-24-9-22-19(8-23(24)35-3)27(32-14-31-22)33-21-5-4-20(28)25(29)26(21)30/h4-5,8-9,14-18H,6-7,10-13H2,1-3H3,(H,31,32,33)/t16?,17-,18+.

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

7-[[(3aS,6aR)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine has a molecular weight of 577.93 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3aS,6aR)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 10393395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).