3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[(1E,3E)-3-hydroxy-4-(2-methylphenyl)buta-1,3-dienyl]quinazolin-4-yl]azetidine-3-carboxamide

C28H30ClFN6O2 — CID 170411198

About 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[(1E,3E)-3-hydroxy-4-(2-methylphenyl)buta-1,3-dienyl]quinazolin-4-yl]azetidine-3-carboxamide

3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[(1E,3E)-3-hydroxy-4-(2-methylphenyl)buta-1,3-dienyl]quinazolin-4-yl]azetidine-3-carboxamide (PubChem CID 170411198) has the molecular formula C28H30ClFN6O2 and a molecular weight of 537.04 g/mol. Its IUPAC name is 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[(1E,3E)-3-hydroxy-4-(2-methylphenyl)buta-1,3-dienyl]quinazolin-4-yl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[(1E,3E)-3-hydroxy-4-(2-methylphenyl)buta-1,3-dienyl]quinazolin-4-yl]azetidine-3-carboxamide
• PubChem CID: 170411198
• Molecular Formula: C28H30ClFN6O2
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.21
• IUPAC Name: 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[(1E,3E)-3-hydroxy-4-(2-methylphenyl)buta-1,3-dienyl]quinazolin-4-yl]azetidine-3-carboxamide
• SMILES: Cc1ccccc1/C=C(O)\C=C\c1c(Cl)cc2c(C3(C(N)=O)CNC3)nc(N3CC(N(C)C)C3)nc2c1F
• InChI: InChI=1S/C28H30ClFN6O2/c1-16-6-4-5-7-17(16)10-19(37)8-9-20-22(29)11-21-24(23(20)30)33-27(36-12-18(13-36)35(2)3)34-25(21)28(26(31)38)14-32-15-28/h4-11,18,32,37H,12-15H2,1-3H3,(H2,31,38)/b9-8+,19-10+
• InChIKey: BTDOZXIOSLRKBI-HMMGSGLESA-N
• XLogP: 3.42
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[(1E,3E)-3-hydroxy-4-(2-methylphenyl)buta-1,3-dienyl]quinazolin-4-yl]azetidine-3-carboxamide?

The IUPAC name of 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[(1E,3E)-3-hydroxy-4-(2-methylphenyl)buta-1,3-dienyl]quinazolin-4-yl]azetidine-3-carboxamide (CID 170411198) is 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[(1E,3E)-3-hydroxy-4-(2-methylphenyl)buta-1,3-dienyl]quinazolin-4-yl]azetidine-3-carboxamide.

What is the SMILES notation for 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[(1E,3E)-3-hydroxy-4-(2-methylphenyl)buta-1,3-dienyl]quinazolin-4-yl]azetidine-3-carboxamide?

The canonical SMILES for 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[(1E,3E)-3-hydroxy-4-(2-methylphenyl)buta-1,3-dienyl]quinazolin-4-yl]azetidine-3-carboxamide is Cc1ccccc1/C=C(O)\C=C\c1c(Cl)cc2c(C3(C(N)=O)CNC3)nc(N3CC(N(C)C)C3)nc2c1F.

What is the InChIKey of 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[(1E,3E)-3-hydroxy-4-(2-methylphenyl)buta-1,3-dienyl]quinazolin-4-yl]azetidine-3-carboxamide?

The InChIKey is BTDOZXIOSLRKBI-HMMGSGLESA-N. The full InChI is InChI=1S/C28H30ClFN6O2/c1-16-6-4-5-7-17(16)10-19(37)8-9-20-22(29)11-21-24(23(20)30)33-27(36-12-18(13-36)35(2)3)34-25(21)28(26(31)38)14-32-15-28/h4-11,18,32,37H,12-15H2,1-3H3,(H2,31,38)/b9-8+,19-10+.

What are the key properties of 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[(1E,3E)-3-hydroxy-4-(2-methylphenyl)buta-1,3-dienyl]quinazolin-4-yl]azetidine-3-carboxamide?

3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[(1E,3E)-3-hydroxy-4-(2-methylphenyl)buta-1,3-dienyl]quinazolin-4-yl]azetidine-3-carboxamide has a molecular weight of 537.04 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[(1E,3E)-3-hydroxy-4-(2-methylphenyl)buta-1,3-dienyl]quinazolin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 170411198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).