(2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C55H71ClFN9O8S — CID 162646702

IUPAC(2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOCCCCOCCCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)/C=C/N(C)C)C(C)(C)C)cc1
InChIInChI=1S/C55H71ClFN9O8S/c1-36-50(75-35-61-36)38-17-15-37(16-18-38)32-58-53(70)46-29-40(67)33-66(46)54(71)51(55(2,3)4)64-48(68)14-8-7-9-23-72-24-10-11-25-73-26-12-13-27-74-47-31-44-41(30-45(47)63-49(69)21-22-65(5)6)52(60-34-59-44)62-39-19-20-43(57)42(56)28-39/h15-22,28,30-31,34-35,40,46,51,67H,7-14,23-27,29,32-33H2,1-6H3,(H,58,70)(H,63,69)(H,64,68)(H,59,60,62)/b22-21+/t40-,46+,51-/m1/s1
InChIKeyOACAZUBOQWRUNL-ZBGHDSAWSA-N
MW1072.75 g/mol
LogP8.95
Rot. Bonds28

About (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162646702) has the molecular formula C55H71ClFN9O8S and a molecular weight of 1072.75 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID162646702
Molecular FormulaC55H71ClFN9O8S
Molecular Weight1072.75 g/mol
Exact Mass1071.48
IUPAC Name(2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOCCCCOCCCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)/C=C/N(C)C)C(C)(C)C)cc1
InChIInChI=1S/C55H71ClFN9O8S/c1-36-50(75-35-61-36)38-17-15-37(16-18-38)32-58-53(70)46-29-40(67)33-66(46)54(71)51(55(2,3)4)64-48(68)14-8-7-9-23-72-24-10-11-25-73-26-12-13-27-74-47-31-44-41(30-45(47)63-49(69)21-22-65(5)6)52(60-34-59-44)62-39-19-20-43(57)42(56)28-39/h15-22,28,30-31,34-35,40,46,51,67H,7-14,23-27,29,32-33H2,1-6H3,(H,58,70)(H,63,69)(H,64,68)(H,59,60,62)/b22-21+/t40-,46+,51-/m1/s1
InChIKeyOACAZUBOQWRUNL-ZBGHDSAWSA-N
XLogP8.95
TPSA209.47 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.75
LogP ≤ 58.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162646702) is (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOCCCCOCCCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)/C=C/N(C)C)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is OACAZUBOQWRUNL-ZBGHDSAWSA-N. The full InChI is InChI=1S/C55H71ClFN9O8S/c1-36-50(75-35-61-36)38-17-15-37(16-18-38)32-58-53(70)46-29-40(67)33-66(46)54(71)51(55(2,3)4)64-48(68)14-8-7-9-23-72-24-10-11-25-73-26-12-13-27-74-47-31-44-41(30-45(47)63-49(69)21-22-65(5)6)52(60-34-59-44)62-39-19-20-43(57)42(56)28-39/h15-22,28,30-31,34-35,40,46,51,67H,7-14,23-27,29,32-33H2,1-6H3,(H,58,70)(H,63,69)(H,64,68)(H,59,60,62)/b22-21+/t40-,46+,51-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1072.75 g/mol, XLogP of 8.95, 28 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162646702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).