(2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylcyclohexa-1,3-dien-1-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxybut-3-enoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C61H70FN13O6 — CID 170955616

About (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylcyclohexa-1,3-dien-1-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxybut-3-enoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylcyclohexa-1,3-dien-1-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxybut-3-enoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170955616) has the molecular formula C61H70FN13O6 and a molecular weight of 1100.31 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylcyclohexa-1,3-dien-1-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxybut-3-enoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylcyclohexa-1,3-dien-1-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxybut-3-enoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170955616
• Molecular Formula: C61H70FN13O6
• Molecular Weight: 1100.31 g/mol
• Exact Mass: 1099.56
• IUPAC Name: (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylcyclohexa-1,3-dien-1-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxybut-3-enoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C\C1=C(c2c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5)nc(OC[C@H](C=C)OC)nc3c2OCc2ccc(-c3cn([C@H](C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)c4ccc(-c5cncnc5C)cc4)C(C)C)nn3)cc2)C(C)C(F)C=C1N
• InChI: InChI=1S/C61H70FN13O6/c1-7-43(79-6)31-81-61-69-55-45(58(70-61)74-27-41-21-42(74)25-66-41)22-44(37-14-15-37)54(53-34(4)48(62)23-49(64)46(53)24-63)57(55)80-30-36-10-12-39(13-11-36)50-28-75(72-71-50)56(33(2)3)60(78)73-20-8-9-52(73)59(77)68-51(29-76)40-18-16-38(17-19-40)47-26-65-32-67-35(47)5/h7,10-13,16-19,22-24,26,28,32-34,37,41-43,48,51-52,56,63,66,76H,1,8-9,14-15,20-21,25,27,29-31,64H2,2-6H3,(H,68,77)/b63-24-/t34?,41-,42-,43-,48?,51-,52-,56-/m0/s1
• InChIKey: JDDRBSLHOPWGIR-GKDAGCHASA-N
• XLogP: 7.51
• TPSA: 244.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.31
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylcyclohexa-1,3-dien-1-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxybut-3-enoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylcyclohexa-1,3-dien-1-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxybut-3-enoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170955616) is (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylcyclohexa-1,3-dien-1-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxybut-3-enoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylcyclohexa-1,3-dien-1-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxybut-3-enoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylcyclohexa-1,3-dien-1-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxybut-3-enoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is [H]/N=C\C1=C(c2c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5)nc(OC[C@H](C=C)OC)nc3c2OCc2ccc(-c3cn([C@H](C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)c4ccc(-c5cncnc5C)cc4)C(C)C)nn3)cc2)C(C)C(F)C=C1N.

What is the InChIKey of (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylcyclohexa-1,3-dien-1-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxybut-3-enoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is JDDRBSLHOPWGIR-GKDAGCHASA-N. The full InChI is InChI=1S/C61H70FN13O6/c1-7-43(79-6)31-81-61-69-55-45(58(70-61)74-27-41-21-42(74)25-66-41)22-44(37-14-15-37)54(53-34(4)48(62)23-49(64)46(53)24-63)57(55)80-30-36-10-12-39(13-11-36)50-28-75(72-71-50)56(33(2)3)60(78)73-20-8-9-52(73)59(77)68-51(29-76)40-18-16-38(17-19-40)47-26-65-32-67-35(47)5/h7,10-13,16-19,22-24,26,28,32-34,37,41-43,48,51-52,56,63,66,76H,1,8-9,14-15,20-21,25,27,29-31,64H2,2-6H3,(H,68,77)/b63-24-/t34?,41-,42-,43-,48?,51-,52-,56-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylcyclohexa-1,3-dien-1-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxybut-3-enoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylcyclohexa-1,3-dien-1-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxybut-3-enoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1100.31 g/mol, XLogP of 7.51, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylcyclohexa-1,3-dien-1-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxybut-3-enoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).