(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]quinazolin-7-yl]oxypentyl]triazol-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C58H72ClFN12O8S — CID 163196376

IUPAC(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]quinazolin-7-yl]oxypentyl]triazol-1-yl]ethoxy]ethoxy]acetyl]amino]-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)COCCOCCn2cc(CCCCCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)/C=C/CN3CCCCC3)nn2)C(C)(C)C)cc1
InChIInChI=1S/C58H72ClFN12O8S/c1-38-53(81-37-64-38)40-16-14-39(15-17-40)32-61-56(76)49-29-43(73)34-72(49)57(77)54(58(2,3)4)67-52(75)35-79-27-26-78-25-23-71-33-42(68-69-71)12-7-5-10-24-80-50-31-47-44(55(63-36-62-47)65-41-18-19-46(60)45(59)28-41)30-48(50)66-51(74)13-11-22-70-20-8-6-9-21-70/h11,13-19,28,30-31,33,36-37,43,49,54,73H,5-10,12,20-27,29,32,34-35H2,1-4H3,(H,61,76)(H,66,74)(H,67,75)(H,62,63,65)/b13-11+/t43-,49+,54-/m1/s1
InChIKeyPXQHEFZTJMGFAP-QLJGRUAOSA-N
MW1151.81 g/mol
LogP7.80
Rot. Bonds27

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]quinazolin-7-yl]oxypentyl]triazol-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]quinazolin-7-yl]oxypentyl]triazol-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 163196376) has the molecular formula C58H72ClFN12O8S and a molecular weight of 1151.81 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]quinazolin-7-yl]oxypentyl]triazol-1-yl]ethoxy]ethoxy]acetyl]amino]-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-[[2-[2-[2-[4-[5-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]quinazolin-7-yl]oxypentyl]triazol-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID163196376
Molecular FormulaC58H72ClFN12O8S
Molecular Weight1151.81 g/mol
Exact Mass1150.50
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]quinazolin-7-yl]oxypentyl]triazol-1-yl]ethoxy]ethoxy]acetyl]amino]-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)COCCOCCn2cc(CCCCCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)/C=C/CN3CCCCC3)nn2)C(C)(C)C)cc1
InChIInChI=1S/C58H72ClFN12O8S/c1-38-53(81-37-64-38)40-16-14-39(15-17-40)32-61-56(76)49-29-43(73)34-72(49)57(77)54(58(2,3)4)67-52(75)35-79-27-26-78-25-23-71-33-42(68-69-71)12-7-5-10-24-80-50-31-47-44(55(63-36-62-47)65-41-18-19-46(60)45(59)28-41)30-48(50)66-51(74)13-11-22-70-20-8-6-9-21-70/h11,13-19,28,30-31,33,36-37,43,49,54,73H,5-10,12,20-27,29,32,34-35H2,1-4H3,(H,61,76)(H,66,74)(H,67,75)(H,62,63,65)/b13-11+/t43-,49+,54-/m1/s1
InChIKeyPXQHEFZTJMGFAP-QLJGRUAOSA-N
XLogP7.80
TPSA240.18 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.81
LogP ≤ 57.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]quinazolin-7-yl]oxypentyl]triazol-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]quinazolin-7-yl]oxypentyl]triazol-1-yl]ethoxy]ethoxy]acetyl]amino]-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-[[2-[2-[2-[4-[5-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]quinazolin-7-yl]oxypentyl]triazol-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 163196376) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]quinazolin-7-yl]oxypentyl]triazol-1-yl]ethoxy]ethoxy]acetyl]amino]-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-[[2-[2-[2-[4-[5-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]quinazolin-7-yl]oxypentyl]triazol-1-yl]ethoxy]ethoxy]acetyl]amino]-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-[[2-[2-[2-[4-[5-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]quinazolin-7-yl]oxypentyl]triazol-1-yl]ethoxy]ethoxy]acetyl]amino]-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)COCCOCCn2cc(CCCCCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)/C=C/CN3CCCCC3)nn2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]quinazolin-7-yl]oxypentyl]triazol-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is PXQHEFZTJMGFAP-QLJGRUAOSA-N. The full InChI is InChI=1S/C58H72ClFN12O8S/c1-38-53(81-37-64-38)40-16-14-39(15-17-40)32-61-56(76)49-29-43(73)34-72(49)57(77)54(58(2,3)4)67-52(75)35-79-27-26-78-25-23-71-33-42(68-69-71)12-7-5-10-24-80-50-31-47-44(55(63-36-62-47)65-41-18-19-46(60)45(59)28-41)30-48(50)66-51(74)13-11-22-70-20-8-6-9-21-70/h11,13-19,28,30-31,33,36-37,43,49,54,73H,5-10,12,20-27,29,32,34-35H2,1-4H3,(H,61,76)(H,66,74)(H,67,75)(H,62,63,65)/b13-11+/t43-,49+,54-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]quinazolin-7-yl]oxypentyl]triazol-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]quinazolin-7-yl]oxypentyl]triazol-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1151.81 g/mol, XLogP of 7.80, 27 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[5-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]quinazolin-7-yl]oxypentyl]triazol-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163196376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).