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

C50H45Cl2F3N12O4 — CID 137117679

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

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one (PubChem CID 137117679) has the molecular formula C50H45Cl2F3N12O4 and a molecular weight of 1005.89 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one
• PubChem CID: 137117679
• Molecular Formula: C50H45Cl2F3N12O4
• Molecular Weight: 1005.89 g/mol
• Exact Mass: 1004.30
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one
• SMILES: C=CC(O)N1CCN(c2nc(OCCc3ncc(C(=C)C(=O)N4CCN(c5ncnc6c(F)c(-c7c(O)cccc7F)c(Cl)cc56)CC4)n3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C50H45Cl2F3N12O4/c1-5-38(69)64-12-14-66(15-13-64)48-29-22-31(51)40(39-26(2)9-10-34-30(39)23-59-62-34)44(55)46(29)60-50(61-48)71-20-11-37-56-24-35(63(37)4)27(3)49(70)67-18-16-65(17-19-67)47-28-21-32(52)41(43(54)45(28)57-25-58-47)42-33(53)7-6-8-36(42)68/h5-10,21-25,38,68-69H,1,3,11-20H2,2,4H3,(H,59,62)
• InChIKey: MBKGOXJNOLHQEC-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 177.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.89
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one (CID 137117679) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one is C=CC(O)N1CCN(c2nc(OCCc3ncc(C(=C)C(=O)N4CCN(c5ncnc6c(F)c(-c7c(O)cccc7F)c(Cl)cc56)CC4)n3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.

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

The InChIKey is MBKGOXJNOLHQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45Cl2F3N12O4/c1-5-38(69)64-12-14-66(15-13-64)48-29-22-31(51)40(39-26(2)9-10-34-30(39)23-59-62-34)44(55)46(29)60-50(61-48)71-20-11-37-56-24-35(63(37)4)27(3)49(70)67-18-16-65(17-19-67)47-28-21-32(52)41(43(54)45(28)57-25-58-47)42-33(53)7-6-8-36(42)68/h5-10,21-25,38,68-69H,1,3,11-20H2,2,4H3,(H,59,62).

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

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one has a molecular weight of 1005.89 g/mol, XLogP of 7.86, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 137117679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).