cis-(1R,4S)-2-[(2S)-2-[3-[2-[2-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide

C53H64Cl2FN7O10S — CID 165376620

About cis-(1R,4S)-2-[(2S)-2-[3-[2-[2-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide

cis-(1R,4S)-2-[(2S)-2-[3-[2-[2-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide (PubChem CID 165376620) has the molecular formula C53H64Cl2FN7O10S and a molecular weight of 1081.10 g/mol. Its IUPAC name is cis-(1R,4S)-2-[(2S)-2-[3-[2-[2-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,4S)-2-[(2S)-2-[3-[2-[2-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
• PubChem CID: 165376620
• Molecular Formula: C53H64Cl2FN7O10S
• Molecular Weight: 1081.10 g/mol
• Exact Mass: 1079.38
• IUPAC Name: cis-(1R,4S)-2-[(2S)-2-[3-[2-[2-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
• SMILES: COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C(=O)CCOCCOCCOCCC(=O)N[C@H](C(=O)C2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
• InChI: InChI=1S/C53H64Cl2FN7O10S/c1-31-49(74-30-60-31)33-8-6-32(7-9-33)28-57-52(68)37-25-34(64)24-36(37)48(67)50(53(2,3)4)62-44(65)14-18-70-20-22-72-23-21-71-19-15-45(66)63-16-12-35(13-17-63)73-43-26-38-41(27-42(43)69-5)58-29-59-51(38)61-40-11-10-39(54)46(55)47(40)56/h6-11,26-27,29-30,34-37,50,64H,12-25,28H2,1-5H3,(H,57,68)(H,62,65)(H,58,59,61)/t34-,36?,37+,50+/m0/s1
• InChIKey: MBOVNPQFUUSYLS-JERBFSCQSA-N
• XLogP: 8.26
• TPSA: 212.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.10
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,4S)-2-[(2S)-2-[3-[2-[2-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide?

The IUPAC name of cis-(1R,4S)-2-[(2S)-2-[3-[2-[2-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide (CID 165376620) is cis-(1R,4S)-2-[(2S)-2-[3-[2-[2-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1R,4S)-2-[(2S)-2-[3-[2-[2-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide?

The canonical SMILES for cis-(1R,4S)-2-[(2S)-2-[3-[2-[2-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide is COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C(=O)CCOCCOCCOCCC(=O)N[C@H](C(=O)C2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1.

What is the InChIKey of cis-(1R,4S)-2-[(2S)-2-[3-[2-[2-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide?

The InChIKey is MBOVNPQFUUSYLS-JERBFSCQSA-N. The full InChI is InChI=1S/C53H64Cl2FN7O10S/c1-31-49(74-30-60-31)33-8-6-32(7-9-33)28-57-52(68)37-25-34(64)24-36(37)48(67)50(53(2,3)4)62-44(65)14-18-70-20-22-72-23-21-71-19-15-45(66)63-16-12-35(13-17-63)73-43-26-38-41(27-42(43)69-5)58-29-59-51(38)61-40-11-10-39(54)46(55)47(40)56/h6-11,26-27,29-30,34-37,50,64H,12-25,28H2,1-5H3,(H,57,68)(H,62,65)(H,58,59,61)/t34-,36?,37+,50+/m0/s1.

What are the key properties of cis-(1R,4S)-2-[(2S)-2-[3-[2-[2-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide?

cis-(1R,4S)-2-[(2S)-2-[3-[2-[2-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide has a molecular weight of 1081.10 g/mol, XLogP of 8.26, 24 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,4S)-2-[(2S)-2-[3-[2-[2-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 165376620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).