[(2Z)-2-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]-[(2S)-1-[(2S)-2-[[(1R)-2-hydroxy-1-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium

C62H72FN12O6+ — CID 170955767

About [(2Z)-2-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]-[(2S)-1-[(2S)-2-[[(1R)-2-hydroxy-1-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium

[(2Z)-2-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]-[(2S)-1-[(2S)-2-[[(1R)-2-hydroxy-1-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium (PubChem CID 170955767) has the molecular formula C62H72FN12O6+ and a molecular weight of 1100.33 g/mol. Its IUPAC name is [(2Z)-2-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]-[(2S)-1-[(2S)-2-[[(1R)-2-hydroxy-1-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium.

Molecular Properties

• Compound Name: [(2Z)-2-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]-[(2S)-1-[(2S)-2-[[(1R)-2-hydroxy-1-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium
• PubChem CID: 170955767
• Molecular Formula: C62H72FN12O6+
• Molecular Weight: 1100.33 g/mol
• Exact Mass: 1099.57
• IUPAC Name: [(2Z)-2-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]-[(2S)-1-[(2S)-2-[[(1R)-2-hydroxy-1-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium
• SMILES: [H]/N=C\c1c(N)cc(F)c(C)c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(C(/C=[NH+]/[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)c2ccc(-c3ncccc3C)cc2)C(C)C)=N/N)cc1
• InChI: InChI=1S/C62H71FN12O6/c1-34(2)55(61(78)74-22-6-8-52(74)60(77)70-51(32-76)40-15-17-41(18-16-40)56-35(3)7-5-21-67-56)69-30-50(73-66)39-11-9-37(10-12-39)33-80-58-54(53-36(4)48(63)27-49(65)47(53)28-64)45(38-13-14-38)26-46-57(58)71-62(81-44-19-23-79-24-20-44)72-59(46)75-31-42-25-43(75)29-68-42/h5,7,9-12,15-18,21,26-28,30,34,38,42-44,51-52,55,64,68,76H,6,8,13-14,19-20,22-25,29,31-33,65-66H2,1-4H3,(H,70,77)/p+1/b64-28-,69-30+,73-50+/t42-,43-,51-,52-,55-/m0/s1
• InChIKey: JWHPCDXIZXYNMD-WXNGLNJMSA-O
• XLogP: 5.94
• TPSA: 253.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1100.33
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]-[(2S)-1-[(2S)-2-[[(1R)-2-hydroxy-1-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium?

The IUPAC name of [(2Z)-2-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]-[(2S)-1-[(2S)-2-[[(1R)-2-hydroxy-1-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium (CID 170955767) is [(2Z)-2-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]-[(2S)-1-[(2S)-2-[[(1R)-2-hydroxy-1-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium.

What is the SMILES notation for [(2Z)-2-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]-[(2S)-1-[(2S)-2-[[(1R)-2-hydroxy-1-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium?

The canonical SMILES for [(2Z)-2-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]-[(2S)-1-[(2S)-2-[[(1R)-2-hydroxy-1-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium is [H]/N=C\c1c(N)cc(F)c(C)c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(C(/C=[NH+]/[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)c2ccc(-c3ncccc3C)cc2)C(C)C)=N/N)cc1.

What is the InChIKey of [(2Z)-2-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]-[(2S)-1-[(2S)-2-[[(1R)-2-hydroxy-1-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium?

The InChIKey is JWHPCDXIZXYNMD-WXNGLNJMSA-O. The full InChI is InChI=1S/C62H71FN12O6/c1-34(2)55(61(78)74-22-6-8-52(74)60(77)70-51(32-76)40-15-17-41(18-16-40)56-35(3)7-5-21-67-56)69-30-50(73-66)39-11-9-37(10-12-39)33-80-58-54(53-36(4)48(63)27-49(65)47(53)28-64)45(38-13-14-38)26-46-57(58)71-62(81-44-19-23-79-24-20-44)72-59(46)75-31-42-25-43(75)29-68-42/h5,7,9-12,15-18,21,26-28,30,34,38,42-44,51-52,55,64,68,76H,6,8,13-14,19-20,22-25,29,31-33,65-66H2,1-4H3,(H,70,77)/p+1/b64-28-,69-30+,73-50+/t42-,43-,51-,52-,55-/m0/s1.

What are the key properties of [(2Z)-2-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]-[(2S)-1-[(2S)-2-[[(1R)-2-hydroxy-1-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium?

[(2Z)-2-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]-[(2S)-1-[(2S)-2-[[(1R)-2-hydroxy-1-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium has a molecular weight of 1100.33 g/mol, XLogP of 5.94, 19 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]-[(2S)-1-[(2S)-2-[[(1R)-2-hydroxy-1-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 170955767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).