1-[4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]-2-[[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]methyl]prop-2-en-1-one

C50H46Cl2F3N13O3 — CID 144829260

About 1-[4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]-2-[[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]methyl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]-2-[[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]methyl]prop-2-en-1-one (PubChem CID 144829260) has the molecular formula C50H46Cl2F3N13O3 and a molecular weight of 1004.91 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]-2-[[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]methyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]-2-[[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]methyl]prop-2-en-1-one
• PubChem CID: 144829260
• Molecular Formula: C50H46Cl2F3N13O3
• Molecular Weight: 1004.91 g/mol
• Exact Mass: 1003.32
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]-2-[[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]methyl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN(C)CC(=C)C(=O)N3CCN(c4ncnc5c(F)c(-c6c(F)ccc7cn[nH]c67)c(Cl)cc45)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1C
• InChI: InChI=1S/C50H46Cl2F3N13O3/c1-6-37(69)68-16-15-67(24-28(68)4)48-31-20-33(51)39(38-26(2)7-10-36-32(38)22-59-62-36)43(55)46(31)60-50(61-48)71-18-17-64(5)23-27(3)49(70)66-13-11-65(12-14-66)47-30-19-34(52)40(42(54)45(30)56-25-57-47)41-35(53)9-8-29-21-58-63-44(29)41/h6-10,19-22,25,28H,1,3,11-18,23-24H2,2,4-5H3,(H,58,63)(H,59,62)
• InChIKey: OAKZYQORLOEESQ-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 168.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.91
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]-2-[[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]methyl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]-2-[[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]methyl]prop-2-en-1-one (CID 144829260) is 1-[4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]-2-[[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]methyl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]-2-[[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]methyl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]-2-[[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]methyl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCN(C)CC(=C)C(=O)N3CCN(c4ncnc5c(F)c(-c6c(F)ccc7cn[nH]c67)c(Cl)cc45)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1C.

What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]-2-[[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]methyl]prop-2-en-1-one?

The InChIKey is OAKZYQORLOEESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46Cl2F3N13O3/c1-6-37(69)68-16-15-67(24-28(68)4)48-31-20-33(51)39(38-26(2)7-10-36-32(38)22-59-62-36)43(55)46(31)60-50(61-48)71-18-17-64(5)23-27(3)49(70)66-13-11-65(12-14-66)47-30-19-34(52)40(42(54)45(30)56-25-57-47)41-35(53)9-8-29-21-58-63-44(29)41/h6-10,19-22,25,28H,1,3,11-18,23-24H2,2,4-5H3,(H,58,63)(H,59,62).

What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]-2-[[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]methyl]prop-2-en-1-one?

1-[4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]-2-[[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]methyl]prop-2-en-1-one has a molecular weight of 1004.91 g/mol, XLogP of 8.13, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]-2-[[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]methyl]prop-2-en-1-one is sourced from PubChem (CID 144829260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).