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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide

C60H64FN13O6 — CID 170956196

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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 170956196) has the molecular formula C60H64FN13O6 and a molecular weight of 1082.25 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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170956196
• Molecular Formula: C60H64FN13O6
• Molecular Weight: 1082.25 g/mol
• Exact Mass: 1081.51
• 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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3CC4CC3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn(C(C(=O)N3CCCC3C(=O)NC(CO)c3ccc(-c4cnccn4)cc3)C(C)C)nn2)cc1
• InChI: InChI=1S/C60H64FN13O6/c1-33(2)55(59(77)72-20-4-5-51(72)58(76)66-50(31-75)39-14-12-37(13-15-39)48-28-62-18-19-63-48)74-30-49(70-71-74)38-8-6-35(7-9-38)32-79-56-53(52-34(3)46(61)25-47-45(52)27-65-69-47)43(36-10-11-36)24-44-54(56)67-60(80-42-16-21-78-22-17-42)68-57(44)73-29-40-23-41(73)26-64-40/h6-9,12-15,18-19,24-25,27-28,30,33,36,40-42,50-51,55,64,75H,4-5,10-11,16-17,20-23,26,29,31-32H2,1-3H3,(H,65,69)(H,66,76)
• InChIKey: DTXLYGLODLKAOD-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 223.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.25
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 170956196) 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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3CC4CC3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn(C(C(=O)N3CCCC3C(=O)NC(CO)c3ccc(-c4cnccn4)cc3)C(C)C)nn2)cc1.

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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is DTXLYGLODLKAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64FN13O6/c1-33(2)55(59(77)72-20-4-5-51(72)58(76)66-50(31-75)39-14-12-37(13-15-39)48-28-62-18-19-63-48)74-30-49(70-71-74)38-8-6-35(7-9-38)32-79-56-53(52-34(3)46(61)25-47-45(52)27-65-69-47)43(36-10-11-36)24-44-54(56)67-60(80-42-16-21-78-22-17-42)68-57(44)73-29-40-23-41(73)26-64-40/h6-9,12-15,18-19,24-25,27-28,30,33,36,40-42,50-51,55,64,75H,4-5,10-11,16-17,20-23,26,29,31-32H2,1-3H3,(H,65,69)(H,66,76).

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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1082.25 g/mol, XLogP of 7.94, 17 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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170956196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).