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

C29H29ClFN9O — CID 122601978

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

1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122601978) has the molecular formula C29H29ClFN9O and a molecular weight of 574.06 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-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-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 122601978
• Molecular Formula: C29H29ClFN9O
• Molecular Weight: 574.06 g/mol
• Exact Mass: 573.22
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(NCCn3ccnc3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C29H29ClFN9O/c1-4-23(41)39-11-13-40(14-12-39)28-19-15-21(30)25(24-17(2)5-6-22-20(24)16-34-37-22)26(31)27(19)35-29(36-28)33-8-10-38-9-7-32-18(38)3/h4-7,9,15-16H,1,8,10-14H2,2-3H3,(H,34,37)(H,33,35,36)
• InChIKey: ATVNCAHPJSZUSZ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 107.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.06
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-2-[2-(2-methylimidazol-1-yl)ethylamino]-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-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122601978) is 1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-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-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-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-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NCCn3ccnc3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.

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

The InChIKey is ATVNCAHPJSZUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN9O/c1-4-23(41)39-11-13-40(14-12-39)28-19-15-21(30)25(24-17(2)5-6-22-20(24)16-34-37-22)26(31)27(19)35-29(36-28)33-8-10-38-9-7-32-18(38)3/h4-7,9,15-16H,1,8,10-14H2,2-3H3,(H,34,37)(H,33,35,36).

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

1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 574.06 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122601978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).