2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(2S)-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;methanol;2-methylpropane

C58H74ClF2N11O7S2 — CID 166535808

About 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(2S)-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;methanol;2-methylpropane

2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(2S)-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;methanol;2-methylpropane (PubChem CID 166535808) has the molecular formula C58H74ClF2N11O7S2 and a molecular weight of 1174.88 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(2S)-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;methanol;2-methylpropane.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(2S)-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;methanol;2-methylpropane
• PubChem CID: 166535808
• Molecular Formula: C58H74ClF2N11O7S2
• Molecular Weight: 1174.88 g/mol
• Exact Mass: 1173.49
• IUPAC Name: 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(2S)-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;methanol;2-methylpropane
• SMILES: CC(C)C.CO.COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCOCCCN2CCCC2)cc1
• InChI: InChI=1S/C29H41N5O5S.C24H19ClF2N6OS.C4H10.CH4O/c1-21-28(40-20-31-21)23-9-7-22(8-10-23)24(19-35)32-29(38)25-6-4-15-34(25)27(37)18-30-26(36)11-17-39-16-5-14-33-12-2-3-13-33;1-34-24-31-20-13(23(32-24)33-8-10-2-3-11(9-33)30-10)6-15(25)18(19(20)27)12-4-5-16(26)21-17(12)14(7-28)22(29)35-21;1-4(2)3;1-2/h7-10,20,24-25,35H,2-6,11-19H2,1H3,(H,30,36)(H,32,38);4-6,10-11,30H,2-3,8-9,29H2,1H3;4H,1-3H3;2H,1H3/t24-,25-;;;/m0.../s1
• InChIKey: SBRZBPCBYFTKCQ-FQFBWUQZSA-N
• XLogP: 8.38
• TPSA: 244.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1174.88
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(2S)-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;methanol;2-methylpropane?

The IUPAC name of 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(2S)-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;methanol;2-methylpropane (CID 166535808) is 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(2S)-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;methanol;2-methylpropane.

What is the SMILES notation for 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(2S)-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;methanol;2-methylpropane?

The canonical SMILES for 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(2S)-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;methanol;2-methylpropane is CC(C)C.CO.COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCOCCCN2CCCC2)cc1.

What is the InChIKey of 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(2S)-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;methanol;2-methylpropane?

The InChIKey is SBRZBPCBYFTKCQ-FQFBWUQZSA-N. The full InChI is InChI=1S/C29H41N5O5S.C24H19ClF2N6OS.C4H10.CH4O/c1-21-28(40-20-31-21)23-9-7-22(8-10-23)24(19-35)32-29(38)25-6-4-15-34(25)27(37)18-30-26(36)11-17-39-16-5-14-33-12-2-3-13-33;1-34-24-31-20-13(23(32-24)33-8-10-2-3-11(9-33)30-10)6-15(25)18(19(20)27)12-4-5-16(26)21-17(12)14(7-28)22(29)35-21;1-4(2)3;1-2/h7-10,20,24-25,35H,2-6,11-19H2,1H3,(H,30,36)(H,32,38);4-6,10-11,30H,2-3,8-9,29H2,1H3;4H,1-3H3;2H,1H3/t24-,25-;;;/m0.../s1.

What are the key properties of 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(2S)-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;methanol;2-methylpropane?

2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(2S)-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;methanol;2-methylpropane has a molecular weight of 1174.88 g/mol, XLogP of 8.38, 17 rotatable bonds, 6 hydrogen bond donors, and 17 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-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(2S)-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;methanol;2-methylpropane is sourced from PubChem (CID 166535808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).