4-[4-[[6-cyclopropyl-4-(4-ethylpiperazin-1-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)pyrazole-3-carbaldehyde

C51H61FN10O5 — CID 176976462

About 4-[4-[[6-cyclopropyl-4-(4-ethylpiperazin-1-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)pyrazole-3-carbaldehyde

4-[4-[[6-cyclopropyl-4-(4-ethylpiperazin-1-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)pyrazole-3-carbaldehyde (PubChem CID 176976462) has the molecular formula C51H61FN10O5 and a molecular weight of 913.11 g/mol. Its IUPAC name is 4-[4-[[6-cyclopropyl-4-(4-ethylpiperazin-1-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)pyrazole-3-carbaldehyde.

Molecular Properties

• Compound Name: 4-[4-[[6-cyclopropyl-4-(4-ethylpiperazin-1-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)pyrazole-3-carbaldehyde
• PubChem CID: 176976462
• Molecular Formula: C51H61FN10O5
• Molecular Weight: 913.11 g/mol
• Exact Mass: 912.48
• IUPAC Name: 4-[4-[[6-cyclopropyl-4-(4-ethylpiperazin-1-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)pyrazole-3-carbaldehyde
• SMILES: CCN1CCN(c2nc(OC3CCOCC3)nc3c(OCc4ccc(-c5cn(C(C(=O)N6CCCC6)C(C)C)nc5C=O)c(NC)c4)c(-c4c(C)c(F)cc5[nH]ncc45)c(C4CC4)cc23)CC1
• InChI: InChI=1S/C51H61FN10O5/c1-6-59-17-19-60(20-18-59)49-37-24-36(33-10-11-33)45(44-31(4)40(52)25-42-38(44)26-54-57-42)48(46(37)55-51(56-49)67-34-13-21-65-22-14-34)66-29-32-9-12-35(41(23-32)53-5)39-27-62(58-43(39)28-63)47(30(2)3)50(64)61-15-7-8-16-61/h9,12,23-28,30,33-34,47,53H,6-8,10-11,13-22,29H2,1-5H3,(H,54,57)
• InChIKey: FZJFOTGVYYBGNU-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 155.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.11
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-cyclopropyl-4-(4-ethylpiperazin-1-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)pyrazole-3-carbaldehyde?

The IUPAC name of 4-[4-[[6-cyclopropyl-4-(4-ethylpiperazin-1-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)pyrazole-3-carbaldehyde (CID 176976462) is 4-[4-[[6-cyclopropyl-4-(4-ethylpiperazin-1-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)pyrazole-3-carbaldehyde.

What is the SMILES notation for 4-[4-[[6-cyclopropyl-4-(4-ethylpiperazin-1-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)pyrazole-3-carbaldehyde?

The canonical SMILES for 4-[4-[[6-cyclopropyl-4-(4-ethylpiperazin-1-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)pyrazole-3-carbaldehyde is CCN1CCN(c2nc(OC3CCOCC3)nc3c(OCc4ccc(-c5cn(C(C(=O)N6CCCC6)C(C)C)nc5C=O)c(NC)c4)c(-c4c(C)c(F)cc5[nH]ncc45)c(C4CC4)cc23)CC1.

What is the InChIKey of 4-[4-[[6-cyclopropyl-4-(4-ethylpiperazin-1-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)pyrazole-3-carbaldehyde?

The InChIKey is FZJFOTGVYYBGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61FN10O5/c1-6-59-17-19-60(20-18-59)49-37-24-36(33-10-11-33)45(44-31(4)40(52)25-42-38(44)26-54-57-42)48(46(37)55-51(56-49)67-34-13-21-65-22-14-34)66-29-32-9-12-35(41(23-32)53-5)39-27-62(58-43(39)28-63)47(30(2)3)50(64)61-15-7-8-16-61/h9,12,23-28,30,33-34,47,53H,6-8,10-11,13-22,29H2,1-5H3,(H,54,57).

What are the key properties of 4-[4-[[6-cyclopropyl-4-(4-ethylpiperazin-1-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)pyrazole-3-carbaldehyde?

4-[4-[[6-cyclopropyl-4-(4-ethylpiperazin-1-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)pyrazole-3-carbaldehyde has a molecular weight of 913.11 g/mol, XLogP of 8.31, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[6-cyclopropyl-4-(4-ethylpiperazin-1-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 176976462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).