1-[2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C62H67FN12O6S — CID 176976372

About 1-[2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176976372) has the molecular formula C62H67FN12O6S and a molecular weight of 1127.36 g/mol. Its IUPAC name is 1-[2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176976372
• Molecular Formula: C62H67FN12O6S
• Molecular Weight: 1127.36 g/mol
• Exact Mass: 1126.50
• IUPAC Name: 1-[2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CNc1cc(COc2c(-c3c(C)c(F)cc4[nH]ncc34)c(C3CC3)cc3c(N4CC5CC4CN5)nc(OC4CCOCC4)nc23)ccc1-c1cn(C(C(=O)N2CCCC2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)nc1C=O
• InChI: InChI=1S/C62H67FN12O6S/c1-33(2)56(61(78)73-18-6-7-52(73)60(77)66-25-36-8-11-39(12-9-36)58-35(4)67-32-82-58)75-29-47(51(30-76)72-75)43-15-10-37(21-49(43)64-5)31-80-57-54(53-34(3)48(63)24-50-46(53)27-68-71-50)44(38-13-14-38)23-45-55(57)69-62(81-42-16-19-79-20-17-42)70-59(45)74-28-40-22-41(74)26-65-40/h8-12,15,21,23-24,27,29-30,32-33,38,40-42,52,56,64-65H,6-7,13-14,16-20,22,25-26,28,31H2,1-5H3,(H,66,77)(H,68,71)
• InChIKey: FSFNHFCGCDQUHQ-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 206.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.36
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 176976372) is 1-[2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CNc1cc(COc2c(-c3c(C)c(F)cc4[nH]ncc34)c(C3CC3)cc3c(N4CC5CC4CN5)nc(OC4CCOCC4)nc23)ccc1-c1cn(C(C(=O)N2CCCC2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)nc1C=O.

What is the InChIKey of 1-[2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is FSFNHFCGCDQUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H67FN12O6S/c1-33(2)56(61(78)73-18-6-7-52(73)60(77)66-25-36-8-11-39(12-9-36)58-35(4)67-32-82-58)75-29-47(51(30-76)72-75)43-15-10-37(21-49(43)64-5)31-80-57-54(53-34(3)48(63)24-50-46(53)27-68-71-50)44(38-13-14-38)23-45-55(57)69-62(81-42-16-19-79-20-17-42)70-59(45)74-28-40-22-41(74)26-65-40/h8-12,15,21,23-24,27,29-30,32-33,38,40-42,52,56,64-65H,6-7,13-14,16-20,22,25-26,28,31H2,1-5H3,(H,66,77)(H,68,71).

What are the key properties of 1-[2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1127.36 g/mol, XLogP of 9.84, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176976372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).