2-[4-[(2S)-2-[[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C62H71ClFN9O8S — CID 167546716

About 2-[4-[(2S)-2-[[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

2-[4-[(2S)-2-[[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 167546716) has the molecular formula C62H71ClFN9O8S and a molecular weight of 1156.82 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2S)-2-[[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 167546716
• Molecular Formula: C62H71ClFN9O8S
• Molecular Weight: 1156.82 g/mol
• Exact Mass: 1155.48
• IUPAC Name: 2-[4-[(2S)-2-[[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)C[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C62H71ClFN9O8S/c1-7-53(78)72-25-24-71(32-42(72)20-21-65)59-48-31-49(63)54(47-29-44(74)28-41-13-8-9-15-46(41)47)55(64)56(48)68-61(69-59)81-34-43-14-12-23-70(43)22-10-11-26-80-35-52(77)67-58(62(4,5)6)60(79)73-33-45(75)30-50(73)51(76)27-37(2)39-16-18-40(19-17-39)57-38(3)66-36-82-57/h7-9,13,15-19,28-29,31,36-37,42-43,45,50,58,74-75H,1,10-12,14,20,22-27,30,32-35H2,2-6H3,(H,67,77)/t37-,42+,43+,45-,50+,58-/m1/s1
• InChIKey: DNXGPYRECXAQCX-SCAHXWKISA-N
• XLogP: 9.39
• TPSA: 214.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.82
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of 2-[4-[(2S)-2-[[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 167546716) is 2-[4-[(2S)-2-[[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for 2-[4-[(2S)-2-[[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for 2-[4-[(2S)-2-[[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)C[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[4-[(2S)-2-[[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The InChIKey is DNXGPYRECXAQCX-SCAHXWKISA-N. The full InChI is InChI=1S/C62H71ClFN9O8S/c1-7-53(78)72-25-24-71(32-42(72)20-21-65)59-48-31-49(63)54(47-29-44(74)28-41-13-8-9-15-46(41)47)55(64)56(48)68-61(69-59)81-34-43-14-12-23-70(43)22-10-11-26-80-35-52(77)67-58(62(4,5)6)60(79)73-33-45(75)30-50(73)51(76)27-37(2)39-16-18-40(19-17-39)57-38(3)66-36-82-57/h7-9,13,15-19,28-29,31,36-37,42-43,45,50,58,74-75H,1,10-12,14,20,22-27,30,32-35H2,2-6H3,(H,67,77)/t37-,42+,43+,45-,50+,58-/m1/s1.

What are the key properties of 2-[4-[(2S)-2-[[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

2-[4-[(2S)-2-[[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 1156.82 g/mol, XLogP of 9.39, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-2-[[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 167546716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).