(2S,4R)-1-[4-[[2-[2-[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]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C63H83N11O11S — CID 139465981

IUPAC(2S,4R)-1-[4-[[2-[2-[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]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(CCCCCCOCCOCCOCCOCCOCC(=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/C63H83N11O11S/c1-5-54(76)70-51-35-47(19-20-53(51)85-50-13-9-8-10-14-50)58-57-60(64)67-42-68-61(57)74(71-58)48-21-24-72(25-22-48)23-11-6-7-12-26-80-27-28-81-29-30-82-31-32-83-33-34-84-40-55(77)66-41-63(3,4)37-56(78)73-39-49(75)36-52(73)62(79)65-38-45-15-17-46(18-16-45)59-44(2)69-43-86-59/h5,8-10,13-20,35,42-43,48-49,52,75H,1,6-7,11-12,21-34,36-41H2,2-4H3,(H,65,79)(H,66,77)(H,70,76)(H2,64,67,68)/t49-,52+/m1/s1
InChIKeyRNMPBIWNHJOSOL-DGWCBSSESA-N
MW1202.49 g/mol
LogP7.52
Rot. Bonds35

About (2S,4R)-1-[4-[[2-[2-[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]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-[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]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 139465981) has the molecular formula C63H83N11O11S and a molecular weight of 1202.49 g/mol. Its IUPAC name is (2S,4R)-1-[4-[[2-[2-[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]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-[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]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID139465981
Molecular FormulaC63H83N11O11S
Molecular Weight1202.49 g/mol
Exact Mass1201.60
IUPAC Name(2S,4R)-1-[4-[[2-[2-[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]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(CCCCCCOCCOCCOCCOCCOCC(=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/C63H83N11O11S/c1-5-54(76)70-51-35-47(19-20-53(51)85-50-13-9-8-10-14-50)58-57-60(64)67-42-68-61(57)74(71-58)48-21-24-72(25-22-48)23-11-6-7-12-26-80-27-28-81-29-30-82-31-32-83-33-34-84-40-55(77)66-41-63(3,4)37-56(78)73-39-49(75)36-52(73)62(79)65-38-45-15-17-46(18-16-45)59-44(2)69-43-86-59/h5,8-10,13-20,35,42-43,48-49,52,75H,1,6-7,11-12,21-34,36-41H2,2-4H3,(H,65,79)(H,66,77)(H,70,76)(H2,64,67,68)/t49-,52+/m1/s1
InChIKeyRNMPBIWNHJOSOL-DGWCBSSESA-N
XLogP7.52
TPSA268.97 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds35
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.49
LogP ≤ 57.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

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-[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]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-[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]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-[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]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139465981) is (2S,4R)-1-[4-[[2-[2-[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]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-[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]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-[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]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(CCCCCCOCCOCCOCCOCCOCC(=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-[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]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 RNMPBIWNHJOSOL-DGWCBSSESA-N. The full InChI is InChI=1S/C63H83N11O11S/c1-5-54(76)70-51-35-47(19-20-53(51)85-50-13-9-8-10-14-50)58-57-60(64)67-42-68-61(57)74(71-58)48-21-24-72(25-22-48)23-11-6-7-12-26-80-27-28-81-29-30-82-31-32-83-33-34-84-40-55(77)66-41-63(3,4)37-56(78)73-39-49(75)36-52(73)62(79)65-38-45-15-17-46(18-16-45)59-44(2)69-43-86-59/h5,8-10,13-20,35,42-43,48-49,52,75H,1,6-7,11-12,21-34,36-41H2,2-4H3,(H,65,79)(H,66,77)(H,70,76)(H2,64,67,68)/t49-,52+/m1/s1.
What are the key properties of (2S,4R)-1-[4-[[2-[2-[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]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-[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]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 1202.49 g/mol, XLogP of 7.52, 35 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-[[2-[2-[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]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 139465981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).