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

C24H25BrClFN4O5S — CID 135315012

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

(3aS,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-ol (PubChem CID 135315012) has the molecular formula C24H25BrClFN4O5S and a molecular weight of 615.91 g/mol. Its IUPAC name is (3aS,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-ol.

Molecular Properties

• Compound Name: (3aS,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-ol
• PubChem CID: 135315012
• Molecular Formula: C24H25BrClFN4O5S
• Molecular Weight: 615.91 g/mol
• Exact Mass: 614.04
• IUPAC Name: (3aS,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-ol
• SMILES: COc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCC1C[C@H]2CN(S(C)(=O)=O)C(O)[C@H]2C1
• InChI: InChI=1S/C24H25BrClFN4O5S/c1-35-19-7-15-18(28-11-29-23(15)30-17-4-3-16(25)21(26)22(17)27)8-20(19)36-10-12-5-13-9-31(37(2,33)34)24(32)14(13)6-12/h3-4,7-8,11-14,24,32H,5-6,9-10H2,1-2H3,(H,28,29,30)/t12?,13-,14-,24?/m0/s1
• InChIKey: SMOANFBTTCBMSM-KBWQKEONSA-N
• XLogP: 4.55
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.91
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aS,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-ol (CID 135315012) is (3aS,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-ol.

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

The canonical SMILES for (3aS,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-ol is COc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCC1C[C@H]2CN(S(C)(=O)=O)C(O)[C@H]2C1.

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

The InChIKey is SMOANFBTTCBMSM-KBWQKEONSA-N. The full InChI is InChI=1S/C24H25BrClFN4O5S/c1-35-19-7-15-18(28-11-29-23(15)30-17-4-3-16(25)21(26)22(17)27)8-20(19)36-10-12-5-13-9-31(37(2,33)34)24(32)14(13)6-12/h3-4,7-8,11-14,24,32H,5-6,9-10H2,1-2H3,(H,28,29,30)/t12?,13-,14-,24?/m0/s1.

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

(3aS,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-ol has a molecular weight of 615.91 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-ol is sourced from PubChem (CID 135315012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).