4-[4-[[6-cyclopropyl-4-(4,7-diazaspiro[2.5]octan-7-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde

C52H59FN10O6 — CID 176976811

About 4-[4-[[6-cyclopropyl-4-(4,7-diazaspiro[2.5]octan-7-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde

4-[4-[[6-cyclopropyl-4-(4,7-diazaspiro[2.5]octan-7-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde (PubChem CID 176976811) has the molecular formula C52H59FN10O6 and a molecular weight of 939.11 g/mol. Its IUPAC name is 4-[4-[[6-cyclopropyl-4-(4,7-diazaspiro[2.5]octan-7-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde.

Molecular Properties

• Compound Name: 4-[4-[[6-cyclopropyl-4-(4,7-diazaspiro[2.5]octan-7-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde
• PubChem CID: 176976811
• Molecular Formula: C52H59FN10O6
• Molecular Weight: 939.11 g/mol
• Exact Mass: 938.46
• IUPAC Name: 4-[4-[[6-cyclopropyl-4-(4,7-diazaspiro[2.5]octan-7-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde
• SMILES: CNc1cc(COc2c(-c3c(C)c(F)cc4[nH]ncc34)c(C3CC3)cc3c(N4CCNC5(CC5)C4)nc(OC4CCOCC4)nc23)ccc1-c1cn(C(C(=O)N2CCCC2C=O)C(C)C)nc1C=O
• InChI: InChI=1S/C52H59FN10O6/c1-29(2)47(50(66)62-16-5-6-33(62)25-64)63-24-39(43(26-65)60-63)35-10-7-31(20-41(35)54-4)27-68-48-45(44-30(3)40(53)22-42-38(44)23-56-59-42)36(32-8-9-32)21-37-46(48)57-51(69-34-11-18-67-19-12-34)58-49(37)61-17-15-55-52(28-61)13-14-52/h7,10,20-26,29,32-34,47,54-55H,5-6,8-9,11-19,27-28H2,1-4H3,(H,56,59)
• InChIKey: KVRKNQDJTVPOSZ-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 181.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.11
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-(4,7-diazaspiro[2.5]octan-7-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde?

The IUPAC name of 4-[4-[[6-cyclopropyl-4-(4,7-diazaspiro[2.5]octan-7-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde (CID 176976811) is 4-[4-[[6-cyclopropyl-4-(4,7-diazaspiro[2.5]octan-7-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde.

What is the SMILES notation for 4-[4-[[6-cyclopropyl-4-(4,7-diazaspiro[2.5]octan-7-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde?

The canonical SMILES for 4-[4-[[6-cyclopropyl-4-(4,7-diazaspiro[2.5]octan-7-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde is CNc1cc(COc2c(-c3c(C)c(F)cc4[nH]ncc34)c(C3CC3)cc3c(N4CCNC5(CC5)C4)nc(OC4CCOCC4)nc23)ccc1-c1cn(C(C(=O)N2CCCC2C=O)C(C)C)nc1C=O.

What is the InChIKey of 4-[4-[[6-cyclopropyl-4-(4,7-diazaspiro[2.5]octan-7-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde?

The InChIKey is KVRKNQDJTVPOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59FN10O6/c1-29(2)47(50(66)62-16-5-6-33(62)25-64)63-24-39(43(26-65)60-63)35-10-7-31(20-41(35)54-4)27-68-48-45(44-30(3)40(53)22-42-38(44)23-56-59-42)36(32-8-9-32)21-37-46(48)57-51(69-34-11-18-67-19-12-34)58-49(37)61-17-15-55-52(28-61)13-14-52/h7,10,20-26,29,32-34,47,54-55H,5-6,8-9,11-19,27-28H2,1-4H3,(H,56,59).

What are the key properties of 4-[4-[[6-cyclopropyl-4-(4,7-diazaspiro[2.5]octan-7-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde?

4-[4-[[6-cyclopropyl-4-(4,7-diazaspiro[2.5]octan-7-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde has a molecular weight of 939.11 g/mol, XLogP of 7.68, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[6-cyclopropyl-4-(4,7-diazaspiro[2.5]octan-7-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde is sourced from PubChem (CID 176976811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).