2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(2-methoxyethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;methanol;(2R)-2-(methylamino)-2-[4-(2,3,6-trifluorophenyl)phenyl]ethanol

C61H64ClF4N11O7S — CID 170955171

About 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(2-methoxyethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;methanol;(2R)-2-(methylamino)-2-[4-(2,3,6-trifluorophenyl)phenyl]ethanol

2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(2-methoxyethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;methanol;(2R)-2-(methylamino)-2-[4-(2,3,6-trifluorophenyl)phenyl]ethanol (PubChem CID 170955171) has the molecular formula C61H64ClF4N11O7S and a molecular weight of 1206.76 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(2-methoxyethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;methanol;(2R)-2-(methylamino)-2-[4-(2,3,6-trifluorophenyl)phenyl]ethanol.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(2-methoxyethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;methanol;(2R)-2-(methylamino)-2-[4-(2,3,6-trifluorophenyl)phenyl]ethanol
• PubChem CID: 170955171
• Molecular Formula: C61H64ClF4N11O7S
• Molecular Weight: 1206.76 g/mol
• Exact Mass: 1205.43
• IUPAC Name: 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(2-methoxyethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;methanol;(2R)-2-(methylamino)-2-[4-(2,3,6-trifluorophenyl)phenyl]ethanol
• SMILES: CN[C@@H](CO)c1ccc(-c2c(F)ccc(F)c2F)cc1.CO.COCCOc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(OCc3ccc(-c4cn(C(C(=O)N5CCC[C@H]5C=O)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C45H46ClFN10O5S.C15H14F3NO.CH4O/c1-24(2)39(44(59)56-14-4-5-29(56)22-58)57-21-35(53-54-57)26-8-6-25(7-9-26)23-62-40-37(30-12-13-34(47)41-36(30)32(18-48)42(49)63-41)33(46)17-31-38(40)51-45(61-16-15-60-3)52-43(31)55-19-27-10-11-28(20-55)50-27;1-19-13(8-20)9-2-4-10(5-3-9)14-11(16)6-7-12(17)15(14)18;1-2/h6-9,12-13,17,21-22,24,27-29,39,50H,4-5,10-11,14-16,19-20,23,49H2,1-3H3;2-7,13,19-20H,8H2,1H3;2H,1H3/t27?,28?,29-,39?;13-;/m00./s1
• InChIKey: MWSPLNFTCVCFEB-QUHZJACQSA-N
• XLogP: 9.58
• TPSA: 239.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.76
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(2-methoxyethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;methanol;(2R)-2-(methylamino)-2-[4-(2,3,6-trifluorophenyl)phenyl]ethanol?

The IUPAC name of 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(2-methoxyethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;methanol;(2R)-2-(methylamino)-2-[4-(2,3,6-trifluorophenyl)phenyl]ethanol (CID 170955171) is 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(2-methoxyethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;methanol;(2R)-2-(methylamino)-2-[4-(2,3,6-trifluorophenyl)phenyl]ethanol.

What is the SMILES notation for 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(2-methoxyethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;methanol;(2R)-2-(methylamino)-2-[4-(2,3,6-trifluorophenyl)phenyl]ethanol?

The canonical SMILES for 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(2-methoxyethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;methanol;(2R)-2-(methylamino)-2-[4-(2,3,6-trifluorophenyl)phenyl]ethanol is CN[C@@H](CO)c1ccc(-c2c(F)ccc(F)c2F)cc1.CO.COCCOc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(OCc3ccc(-c4cn(C(C(=O)N5CCC[C@H]5C=O)C(C)C)nn4)cc3)c2n1.

What is the InChIKey of 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(2-methoxyethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;methanol;(2R)-2-(methylamino)-2-[4-(2,3,6-trifluorophenyl)phenyl]ethanol?

The InChIKey is MWSPLNFTCVCFEB-QUHZJACQSA-N. The full InChI is InChI=1S/C45H46ClFN10O5S.C15H14F3NO.CH4O/c1-24(2)39(44(59)56-14-4-5-29(56)22-58)57-21-35(53-54-57)26-8-6-25(7-9-26)23-62-40-37(30-12-13-34(47)41-36(30)32(18-48)42(49)63-41)33(46)17-31-38(40)51-45(61-16-15-60-3)52-43(31)55-19-27-10-11-28(20-55)50-27;1-19-13(8-20)9-2-4-10(5-3-9)14-11(16)6-7-12(17)15(14)18;1-2/h6-9,12-13,17,21-22,24,27-29,39,50H,4-5,10-11,14-16,19-20,23,49H2,1-3H3;2-7,13,19-20H,8H2,1H3;2H,1H3/t27?,28?,29-,39?;13-;/m00./s1.

What are the key properties of 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(2-methoxyethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;methanol;(2R)-2-(methylamino)-2-[4-(2,3,6-trifluorophenyl)phenyl]ethanol?

2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(2-methoxyethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;methanol;(2R)-2-(methylamino)-2-[4-(2,3,6-trifluorophenyl)phenyl]ethanol has a molecular weight of 1206.76 g/mol, XLogP of 9.58, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(2-methoxyethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;methanol;(2R)-2-(methylamino)-2-[4-(2,3,6-trifluorophenyl)phenyl]ethanol is sourced from PubChem (CID 170955171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).