1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C23H20Cl2N6O — CID 134471677

About 1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 134471677) has the molecular formula C23H20Cl2N6O and a molecular weight of 467.36 g/mol. Its IUPAC name is 1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 134471677
• Molecular Formula: C23H20Cl2N6O
• Molecular Weight: 467.36 g/mol
• Exact Mass: 466.11
• IUPAC Name: 1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3c(Cl)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C23H20Cl2N6O/c1-3-18(32)30-6-8-31(9-7-30)23-14-10-16(24)20(21(25)22(14)26-12-27-23)19-13(2)4-5-17-15(19)11-28-29-17/h3-5,10-12H,1,6-9H2,2H3,(H,28,29)
• InChIKey: JCWXWNLFNPFWRN-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.36
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 134471677) is 1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(Cl)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is JCWXWNLFNPFWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O/c1-3-18(32)30-6-8-31(9-7-30)23-14-10-16(24)20(21(25)22(14)26-12-27-23)19-13(2)4-5-17-15(19)11-28-29-17/h3-5,10-12H,1,6-9H2,2H3,(H,28,29).

What are the key properties of 1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 467.36 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134471677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).