(3aS,5R,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

C26H27BrClFN4O4 — CID 90187722

About (3aS,5R,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

(3aS,5R,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (PubChem CID 90187722) has the molecular formula C26H27BrClFN4O4 and a molecular weight of 593.88 g/mol. Its IUPAC name is (3aS,5R,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: (3aS,5R,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
• PubChem CID: 90187722
• Molecular Formula: C26H27BrClFN4O4
• Molecular Weight: 593.88 g/mol
• Exact Mass: 592.09
• IUPAC Name: (3aS,5R,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
• SMILES: CCC1[C@H]2C[C@H](COc3cc4ncnc(Nc5ccc(Br)c(Cl)c5F)c4cc3OC)C[C@H]2CN1C(=O)O
• InChI: InChI=1S/C26H27BrClFN4O4/c1-3-20-15-7-13(6-14(15)10-33(20)26(34)35)11-37-22-9-19-16(8-21(22)36-2)25(31-12-30-19)32-18-5-4-17(27)23(28)24(18)29/h4-5,8-9,12-15,20H,3,6-7,10-11H2,1-2H3,(H,34,35)(H,30,31,32)/t13-,14+,15+,20?/m1/s1
• InChIKey: AZCVDZSACNSRFC-HCKBXGGCSA-N
• XLogP: 6.73
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.88
LogP ≤ 5	6.73
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 (3aS,5R,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?

The IUPAC name of (3aS,5R,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (CID 90187722) is (3aS,5R,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.

What is the SMILES notation for (3aS,5R,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?

The canonical SMILES for (3aS,5R,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is CCC1[C@H]2C[C@H](COc3cc4ncnc(Nc5ccc(Br)c(Cl)c5F)c4cc3OC)C[C@H]2CN1C(=O)O.

What is the InChIKey of (3aS,5R,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?

The InChIKey is AZCVDZSACNSRFC-HCKBXGGCSA-N. The full InChI is InChI=1S/C26H27BrClFN4O4/c1-3-20-15-7-13(6-14(15)10-33(20)26(34)35)11-37-22-9-19-16(8-21(22)36-2)25(31-12-30-19)32-18-5-4-17(27)23(28)24(18)29/h4-5,8-9,12-15,20H,3,6-7,10-11H2,1-2H3,(H,34,35)(H,30,31,32)/t13-,14+,15+,20?/m1/s1.

What are the key properties of (3aS,5R,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?

(3aS,5R,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid has a molecular weight of 593.88 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5R,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 90187722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).