(2S,4R)-1-[4-[[2-[2-[2-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C59H75N11O9S — CID 139465997

IUPAC(2S,4R)-1-[4-[[2-[2-[2-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cc(-c2nn(C3CCN(CCCCCCOCCOCCOCC(=O)NCC(C)(C)CC(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
InChIInChI=1S/C59H75N11O9S/c1-5-50(72)66-47-31-43(19-20-49(47)79-46-13-9-8-10-14-46)54-53-56(60)63-38-64-57(53)70(67-54)44-21-24-68(25-22-44)23-11-6-7-12-26-76-27-28-77-29-30-78-36-51(73)62-37-59(3,4)33-52(74)69-35-45(71)32-48(69)58(75)61-34-41-15-17-42(18-16-41)55-40(2)65-39-80-55/h5,8-10,13-20,31,38-39,44-45,48,71H,1,6-7,11-12,21-30,32-37H2,2-4H3,(H,61,75)(H,62,73)(H,66,72)(H2,60,63,64)/t45-,48+/m1/s1
InChIKeyMYWYNFJTQIPACC-RISBXJSMSA-N
MW1114.38 g/mol
LogP7.48
Rot. Bonds29

About (2S,4R)-1-[4-[[2-[2-[2-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]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-[4-[[2-[2-[2-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]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 139465997) has the molecular formula C59H75N11O9S and a molecular weight of 1114.38 g/mol. Its IUPAC name is (2S,4R)-1-[4-[[2-[2-[2-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]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-[4-[[2-[2-[2-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID139465997
Molecular FormulaC59H75N11O9S
Molecular Weight1114.38 g/mol
Exact Mass1113.55
IUPAC Name(2S,4R)-1-[4-[[2-[2-[2-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cc(-c2nn(C3CCN(CCCCCCOCCOCCOCC(=O)NCC(C)(C)CC(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
InChIInChI=1S/C59H75N11O9S/c1-5-50(72)66-47-31-43(19-20-49(47)79-46-13-9-8-10-14-46)54-53-56(60)63-38-64-57(53)70(67-54)44-21-24-68(25-22-44)23-11-6-7-12-26-76-27-28-77-29-30-78-36-51(73)62-37-59(3,4)33-52(74)69-35-45(71)32-48(69)58(75)61-34-41-15-17-42(18-16-41)55-40(2)65-39-80-55/h5,8-10,13-20,31,38-39,44-45,48,71H,1,6-7,11-12,21-30,32-37H2,2-4H3,(H,61,75)(H,62,73)(H,66,72)(H2,60,63,64)/t45-,48+/m1/s1
InChIKeyMYWYNFJTQIPACC-RISBXJSMSA-N
XLogP7.48
TPSA250.51 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.38
LogP ≤ 57.48
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-[4-[[2-[2-[2-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]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-[4-[[2-[2-[2-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]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-[4-[[2-[2-[2-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139465997) is (2S,4R)-1-[4-[[2-[2-[2-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]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-[4-[[2-[2-[2-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]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-[4-[[2-[2-[2-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=CC(=O)Nc1cc(-c2nn(C3CCN(CCCCCCOCCOCCOCC(=O)NCC(C)(C)CC(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1.
What is the InChIKey of (2S,4R)-1-[4-[[2-[2-[2-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]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 MYWYNFJTQIPACC-RISBXJSMSA-N. The full InChI is InChI=1S/C59H75N11O9S/c1-5-50(72)66-47-31-43(19-20-49(47)79-46-13-9-8-10-14-46)54-53-56(60)63-38-64-57(53)70(67-54)44-21-24-68(25-22-44)23-11-6-7-12-26-76-27-28-77-29-30-78-36-51(73)62-37-59(3,4)33-52(74)69-35-45(71)32-48(69)58(75)61-34-41-15-17-42(18-16-41)55-40(2)65-39-80-55/h5,8-10,13-20,31,38-39,44-45,48,71H,1,6-7,11-12,21-30,32-37H2,2-4H3,(H,61,75)(H,62,73)(H,66,72)(H2,60,63,64)/t45-,48+/m1/s1.
What are the key properties of (2S,4R)-1-[4-[[2-[2-[2-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]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-[4-[[2-[2-[2-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]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 1114.38 g/mol, XLogP of 7.48, 29 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-[[2-[2-[2-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]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 139465997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).