(2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperazin-1-yl]ethoxy]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;molecular hydrogen

C64H81ClFN11O8S — CID 167678337

About (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperazin-1-yl]ethoxy]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;molecular hydrogen

(2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperazin-1-yl]ethoxy]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 167678337) has the molecular formula C64H81ClFN11O8S and a molecular weight of 1218.94 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperazin-1-yl]ethoxy]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperazin-1-yl]ethoxy]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;molecular hydrogen
• PubChem CID: 167678337
• Molecular Formula: C64H81ClFN11O8S
• Molecular Weight: 1218.94 g/mol
• Exact Mass: 1217.57
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperazin-1-yl]ethoxy]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;molecular hydrogen
• SMILES: C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCN(CCOC4CCN(CC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.[H][H]
• InChI: InChI=1S/C64H79ClFN11O8S.H2/c1-8-54(81)75-25-27-76(28-26-75)60-50-34-51(65)55(49-32-45(78)31-44-11-9-10-12-48(44)49)56(66)57(50)70-63(71-60)85-39(2)35-74-23-21-72(22-24-74)29-30-84-47-17-19-73(20-18-47)37-53(80)69-59(64(5,6)7)62(83)77-36-46(79)33-52(77)61(82)68-40(3)42-13-15-43(16-14-42)58-41(4)67-38-86-58;/h8-16,31-32,34,38-40,46-47,52,59,78-79H,1,17-30,33,35-37H2,2-7H3,(H,68,82)(H,69,80);1H/t39-,40+,46-,52+,59-;/m1./s1
• InChIKey: VDOUDASGYDFTSP-CETWTYGPSA-N
• XLogP: 7.70
• TPSA: 209.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.94
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
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 (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperazin-1-yl]ethoxy]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;molecular hydrogen?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperazin-1-yl]ethoxy]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;molecular hydrogen (CID 167678337) is (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperazin-1-yl]ethoxy]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperazin-1-yl]ethoxy]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;molecular hydrogen?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperazin-1-yl]ethoxy]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;molecular hydrogen is C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCN(CCOC4CCN(CC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.[H][H].

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperazin-1-yl]ethoxy]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;molecular hydrogen?

The InChIKey is VDOUDASGYDFTSP-CETWTYGPSA-N. The full InChI is InChI=1S/C64H79ClFN11O8S.H2/c1-8-54(81)75-25-27-76(28-26-75)60-50-34-51(65)55(49-32-45(78)31-44-11-9-10-12-48(44)49)56(66)57(50)70-63(71-60)85-39(2)35-74-23-21-72(22-24-74)29-30-84-47-17-19-73(20-18-47)37-53(80)69-59(64(5,6)7)62(83)77-36-46(79)33-52(77)61(82)68-40(3)42-13-15-43(16-14-42)58-41(4)67-38-86-58;/h8-16,31-32,34,38-40,46-47,52,59,78-79H,1,17-30,33,35-37H2,2-7H3,(H,68,82)(H,69,80);1H/t39-,40+,46-,52+,59-;/m1./s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperazin-1-yl]ethoxy]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;molecular hydrogen?

(2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperazin-1-yl]ethoxy]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;molecular hydrogen has a molecular weight of 1218.94 g/mol, XLogP of 7.70, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperazin-1-yl]ethoxy]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 167678337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).