1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

C26H27ClFN7O — CID 123863984

About 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 123863984) has the molecular formula C26H27ClFN7O and a molecular weight of 508.00 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 123863984
• Molecular Formula: C26H27ClFN7O
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.19
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)C=CCN(C)C)CC3)ncnc2c1F
• InChI: InChI=1S/C26H27ClFN7O/c1-16-6-7-20-18(14-31-32-20)22(16)23-19(27)13-17-25(24(23)28)29-15-30-26(17)35-11-9-34(10-12-35)21(36)5-4-8-33(2)3/h4-7,13-15H,8-12H2,1-3H3,(H,31,32)
• InChIKey: QQBAGPSRXOVRRX-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 81.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 123863984) is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)C=CCN(C)C)CC3)ncnc2c1F.

What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is QQBAGPSRXOVRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN7O/c1-16-6-7-20-18(14-31-32-20)22(16)23-19(27)13-17-25(24(23)28)29-15-30-26(17)35-11-9-34(10-12-35)21(36)5-4-8-33(2)3/h4-7,13-15H,8-12H2,1-3H3,(H,31,32).

What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 508.00 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 123863984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).