2-[(2S)-4-[6-chloro-8-fluoro-2-[2-[2-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C62H66ClFN10O7S — CID 167628788

About 2-[(2S)-4-[6-chloro-8-fluoro-2-[2-[2-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[6-chloro-8-fluoro-2-[2-[2-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167628788) has the molecular formula C62H66ClFN10O7S and a molecular weight of 1149.79 g/mol. Its IUPAC name is 2-[(2S)-4-[6-chloro-8-fluoro-2-[2-[2-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[6-chloro-8-fluoro-2-[2-[2-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167628788
• Molecular Formula: C62H66ClFN10O7S
• Molecular Weight: 1149.79 g/mol
• Exact Mass: 1148.45
• IUPAC Name: 2-[(2S)-4-[6-chloro-8-fluoro-2-[2-[2-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN3CCC4(CC3)CN(c3cc([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)C[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)C)on3)C4)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C62H66ClFN10O7S/c1-6-53(78)73-22-21-71(31-42(73)15-18-65)59-47-29-48(63)55(46-27-43(75)26-41-9-7-8-10-45(41)46)56(64)57(47)67-61(68-59)80-24-23-70-19-16-62(17-20-70)33-72(34-62)52-30-51(81-69-52)54(36(2)3)60(79)74-32-44(76)28-49(74)50(77)25-37(4)39-11-13-40(14-12-39)58-38(5)66-35-82-58/h6-14,26-27,29-30,35-37,42,44,49,54,75-76H,1,15-17,19-25,28,31-34H2,2-5H3/t37-,42+,44-,49+,54-/m1/s1
• InChIKey: ZTRICUCPNIVPTJ-YJRYKRIJSA-N
• XLogP: 9.93
• TPSA: 205.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.79
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-chloro-8-fluoro-2-[2-[2-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[6-chloro-8-fluoro-2-[2-[2-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167628788) is 2-[(2S)-4-[6-chloro-8-fluoro-2-[2-[2-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[6-chloro-8-fluoro-2-[2-[2-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[6-chloro-8-fluoro-2-[2-[2-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCCN3CCC4(CC3)CN(c3cc([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)C[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)C)on3)C4)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[6-chloro-8-fluoro-2-[2-[2-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is ZTRICUCPNIVPTJ-YJRYKRIJSA-N. The full InChI is InChI=1S/C62H66ClFN10O7S/c1-6-53(78)73-22-21-71(31-42(73)15-18-65)59-47-29-48(63)55(46-27-43(75)26-41-9-7-8-10-45(41)46)56(64)57(47)67-61(68-59)80-24-23-70-19-16-62(17-20-70)33-72(34-62)52-30-51(81-69-52)54(36(2)3)60(79)74-32-44(76)28-49(74)50(77)25-37(4)39-11-13-40(14-12-39)58-38(5)66-35-82-58/h6-14,26-27,29-30,35-37,42,44,49,54,75-76H,1,15-17,19-25,28,31-34H2,2-5H3/t37-,42+,44-,49+,54-/m1/s1.

What are the key properties of 2-[(2S)-4-[6-chloro-8-fluoro-2-[2-[2-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[6-chloro-8-fluoro-2-[2-[2-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1149.79 g/mol, XLogP of 9.93, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-chloro-8-fluoro-2-[2-[2-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167628788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).