2-[6-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C65H79ClFN11O6S — CID 167599615

About 2-[6-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

2-[6-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 167599615) has the molecular formula C65H79ClFN11O6S and a molecular weight of 1196.94 g/mol. Its IUPAC name is 2-[6-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 167599615
• Molecular Formula: C65H79ClFN11O6S
• Molecular Weight: 1196.94 g/mol
• Exact Mass: 1195.56
• IUPAC Name: 2-[6-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• SMILES: C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCC(CN4CC5(CN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=C)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)C5)C4)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C65H79ClFN11O6S/c1-9-55(82)76-22-24-77(25-23-76)61-51-29-52(66)56(50-27-47(79)26-46-12-10-11-13-49(46)50)57(67)58(51)71-63(72-61)84-39(2)30-73-20-18-43(19-21-73)31-74-34-65(35-74)36-75(37-65)33-54(81)70-60(64(6,7)8)62(83)78-32-48(80)28-53(78)41(4)69-40(3)44-14-16-45(17-15-44)59-42(5)68-38-85-59/h9-17,26-27,29,38-40,43,48,53,60,69,79-80H,1,4,18-25,28,30-37H2,2-3,5-8H3,(H,70,81)/t39-,40+,48-,53+,60-/m1/s1
• InChIKey: CKNSGNMOJASVBO-TVYWCSDYSA-N
• XLogP: 8.67
• TPSA: 183.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.94
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of 2-[6-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 167599615) is 2-[6-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for 2-[6-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for 2-[6-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCC(CN4CC5(CN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=C)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)C5)C4)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.

What is the InChIKey of 2-[6-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The InChIKey is CKNSGNMOJASVBO-TVYWCSDYSA-N. The full InChI is InChI=1S/C65H79ClFN11O6S/c1-9-55(82)76-22-24-77(25-23-76)61-51-29-52(66)56(50-27-47(79)26-46-12-10-11-13-49(46)50)57(67)58(51)71-63(72-61)84-39(2)30-73-20-18-43(19-21-73)31-74-34-65(35-74)36-75(37-65)33-54(81)70-60(64(6,7)8)62(83)78-32-48(80)28-53(78)41(4)69-40(3)44-14-16-45(17-15-44)59-42(5)68-38-85-59/h9-17,26-27,29,38-40,43,48,53,60,69,79-80H,1,4,18-25,28,30-37H2,2-3,5-8H3,(H,70,81)/t39-,40+,48-,53+,60-/m1/s1.

What are the key properties of 2-[6-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

2-[6-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 1196.94 g/mol, XLogP of 8.67, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 167599615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).