7-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-chloro-2-fluoro-3-methylphenyl)-6-methoxyquinazolin-4-amine

C24H26ClFN4O2 — CID 118457220

About 7-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-chloro-2-fluoro-3-methylphenyl)-6-methoxyquinazolin-4-amine

7-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-chloro-2-fluoro-3-methylphenyl)-6-methoxyquinazolin-4-amine (PubChem CID 118457220) has the molecular formula C24H26ClFN4O2 and a molecular weight of 456.95 g/mol. Its IUPAC name is 7-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-chloro-2-fluoro-3-methylphenyl)-6-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: 7-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-chloro-2-fluoro-3-methylphenyl)-6-methoxyquinazolin-4-amine
• PubChem CID: 118457220
• Molecular Formula: C24H26ClFN4O2
• Molecular Weight: 456.95 g/mol
• Exact Mass: 456.17
• IUPAC Name: 7-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-chloro-2-fluoro-3-methylphenyl)-6-methoxyquinazolin-4-amine
• SMILES: COc1cc2c(Nc3ccc(Cl)c(C)c3F)ncnc2cc1OCC1C[C@H]2CNC[C@H]2C1
• InChI: InChI=1S/C24H26ClFN4O2/c1-13-18(25)3-4-19(23(13)26)30-24-17-7-21(31-2)22(8-20(17)28-12-29-24)32-11-14-5-15-9-27-10-16(15)6-14/h3-4,7-8,12,14-16,27H,5-6,9-11H2,1-2H3,(H,28,29,30)/t14?,15-,16+
• InChIKey: WANIJWLDWOXKCK-MQVJKMGUSA-N
• XLogP: 5.11
• TPSA: 68.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.95
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-chloro-2-fluoro-3-methylphenyl)-6-methoxyquinazolin-4-amine?

The IUPAC name of 7-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-chloro-2-fluoro-3-methylphenyl)-6-methoxyquinazolin-4-amine (CID 118457220) is 7-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-chloro-2-fluoro-3-methylphenyl)-6-methoxyquinazolin-4-amine.

What is the SMILES notation for 7-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-chloro-2-fluoro-3-methylphenyl)-6-methoxyquinazolin-4-amine?

The canonical SMILES for 7-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-chloro-2-fluoro-3-methylphenyl)-6-methoxyquinazolin-4-amine is COc1cc2c(Nc3ccc(Cl)c(C)c3F)ncnc2cc1OCC1C[C@H]2CNC[C@H]2C1.

What is the InChIKey of 7-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-chloro-2-fluoro-3-methylphenyl)-6-methoxyquinazolin-4-amine?

The InChIKey is WANIJWLDWOXKCK-MQVJKMGUSA-N. The full InChI is InChI=1S/C24H26ClFN4O2/c1-13-18(25)3-4-19(23(13)26)30-24-17-7-21(31-2)22(8-20(17)28-12-29-24)32-11-14-5-15-9-27-10-16(15)6-14/h3-4,7-8,12,14-16,27H,5-6,9-11H2,1-2H3,(H,28,29,30)/t14?,15-,16+.

What are the key properties of 7-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-chloro-2-fluoro-3-methylphenyl)-6-methoxyquinazolin-4-amine?

7-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-chloro-2-fluoro-3-methylphenyl)-6-methoxyquinazolin-4-amine has a molecular weight of 456.95 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-chloro-2-fluoro-3-methylphenyl)-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 118457220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).