(2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C60H65FN12O6 — CID 170955718

About (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170955718) has the molecular formula C60H65FN12O6 and a molecular weight of 1069.26 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170955718
• Molecular Formula: C60H65FN12O6
• Molecular Weight: 1069.26 g/mol
• Exact Mass: 1068.51
• IUPAC Name: (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COCCOc1nc(N2C[C@@H]3C[C@H]2CN3)c2cc(C3CC3)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5CCC[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6ccncc6C)cc5)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C60H65FN12O6/c1-33(2)55(59(76)71-20-6-7-51(71)58(75)65-50(31-74)40-16-14-37(15-17-40)43-18-19-62-26-34(43)3)73-30-49(69-70-73)39-10-8-36(9-11-39)32-79-56-53(52-35(4)47(61)25-48-46(52)28-64-68-48)44(38-12-13-38)24-45-54(56)66-60(78-22-21-77-5)67-57(45)72-29-41-23-42(72)27-63-41/h8-11,14-19,24-26,28,30,33,38,41-42,50-51,55,63,74H,6-7,12-13,20-23,27,29,31-32H2,1-5H3,(H,64,68)(H,65,75)/t41-,42-,50-,51-,55-/m0/s1
• InChIKey: YPIIWDWSUWMWCK-MYYGXZCGSA-N
• XLogP: 8.32
• TPSA: 210.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.26
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170955718) is (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide is COCCOc1nc(N2C[C@@H]3C[C@H]2CN3)c2cc(C3CC3)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5CCC[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6ccncc6C)cc5)C(C)C)nn4)cc3)c2n1.

What is the InChIKey of (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is YPIIWDWSUWMWCK-MYYGXZCGSA-N. The full InChI is InChI=1S/C60H65FN12O6/c1-33(2)55(59(76)71-20-6-7-51(71)58(75)65-50(31-74)40-16-14-37(15-17-40)43-18-19-62-26-34(43)3)73-30-49(69-70-73)39-10-8-36(9-11-39)32-79-56-53(52-35(4)47(61)25-48-46(52)28-64-68-48)44(38-12-13-38)24-45-54(56)66-60(78-22-21-77-5)67-57(45)72-29-41-23-42(72)27-63-41/h8-11,14-19,24-26,28,30,33,38,41-42,50-51,55,63,74H,6-7,12-13,20-23,27,29,31-32H2,1-5H3,(H,64,68)(H,65,75)/t41-,42-,50-,51-,55-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1069.26 g/mol, XLogP of 8.32, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).