2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-dicarbaldehyde

C25H22ClF4N3O2 — CID 87092840

About 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-dicarbaldehyde

2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-dicarbaldehyde (PubChem CID 87092840) has the molecular formula C25H22ClF4N3O2 and a molecular weight of 507.92 g/mol. Its IUPAC name is 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-dicarbaldehyde.

Molecular Properties

• Compound Name: 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-dicarbaldehyde
• PubChem CID: 87092840
• Molecular Formula: C25H22ClF4N3O2
• Molecular Weight: 507.92 g/mol
• Exact Mass: 507.13
• IUPAC Name: 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-dicarbaldehyde
• SMILES: Cc1ncc2c(NC3c4cc(C)c(Cl)c(C=O)c4C(C)(C)CC3(C=O)C(F)(F)F)cc(F)cc2n1
• InChI: InChI=1S/C25H22ClF4N3O2/c1-12-5-15-20(17(9-34)21(12)26)23(3,4)10-24(11-35,25(28,29)30)22(15)33-19-7-14(27)6-18-16(19)8-31-13(2)32-18/h5-9,11,22,33H,10H2,1-4H3
• InChIKey: YDHASPHVWXYQSV-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 71.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.92
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-dicarbaldehyde?

The IUPAC name of 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-dicarbaldehyde (CID 87092840) is 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-dicarbaldehyde.

What is the SMILES notation for 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-dicarbaldehyde?

The canonical SMILES for 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-dicarbaldehyde is Cc1ncc2c(NC3c4cc(C)c(Cl)c(C=O)c4C(C)(C)CC3(C=O)C(F)(F)F)cc(F)cc2n1.

What is the InChIKey of 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-dicarbaldehyde?

The InChIKey is YDHASPHVWXYQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4N3O2/c1-12-5-15-20(17(9-34)21(12)26)23(3,4)10-24(11-35,25(28,29)30)22(15)33-19-7-14(27)6-18-16(19)8-31-13(2)32-18/h5-9,11,22,33H,10H2,1-4H3.

What are the key properties of 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-dicarbaldehyde?

2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-dicarbaldehyde has a molecular weight of 507.92 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-dicarbaldehyde is sourced from PubChem (CID 87092840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).