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

C61H79N11O10S — CID 139466005

IUPAC(2S,4R)-1-[4-[[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]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(CCCCCCOCCOCCOCCOCC(=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/C61H79N11O10S/c1-5-52(74)68-49-33-45(19-20-51(49)82-48-13-9-8-10-14-48)56-55-58(62)65-40-66-59(55)72(69-56)46-21-24-70(25-22-46)23-11-6-7-12-26-78-27-28-79-29-30-80-31-32-81-38-53(75)64-39-61(3,4)35-54(76)71-37-47(73)34-50(71)60(77)63-36-43-15-17-44(18-16-43)57-42(2)67-41-83-57/h5,8-10,13-20,33,40-41,46-47,50,73H,1,6-7,11-12,21-32,34-39H2,2-4H3,(H,63,77)(H,64,75)(H,68,74)(H2,62,65,66)/t47-,50+/m1/s1
InChIKeyFMLATZKDYOVBKI-ZLFTZQHQSA-N
MW1158.44 g/mol
LogP7.50
Rot. Bonds32

About (2S,4R)-1-[4-[[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]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-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139466005) has the molecular formula C61H79N11O10S and a molecular weight of 1158.44 g/mol. Its IUPAC name is (2S,4R)-1-[4-[[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]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-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID139466005
Molecular FormulaC61H79N11O10S
Molecular Weight1158.44 g/mol
Exact Mass1157.57
IUPAC Name(2S,4R)-1-[4-[[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]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(CCCCCCOCCOCCOCCOCC(=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/C61H79N11O10S/c1-5-52(74)68-49-33-45(19-20-51(49)82-48-13-9-8-10-14-48)56-55-58(62)65-40-66-59(55)72(69-56)46-21-24-70(25-22-46)23-11-6-7-12-26-78-27-28-79-29-30-80-31-32-81-38-53(75)64-39-61(3,4)35-54(76)71-37-47(73)34-50(71)60(77)63-36-43-15-17-44(18-16-43)57-42(2)67-41-83-57/h5,8-10,13-20,33,40-41,46-47,50,73H,1,6-7,11-12,21-32,34-39H2,2-4H3,(H,63,77)(H,64,75)(H,68,74)(H2,62,65,66)/t47-,50+/m1/s1
InChIKeyFMLATZKDYOVBKI-ZLFTZQHQSA-N
XLogP7.50
TPSA259.74 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.44
LogP ≤ 57.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

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-[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]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-[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]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-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139466005) is (2S,4R)-1-[4-[[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]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-[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]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-[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]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(CCCCCCOCCOCCOCCOCC(=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-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is FMLATZKDYOVBKI-ZLFTZQHQSA-N. The full InChI is InChI=1S/C61H79N11O10S/c1-5-52(74)68-49-33-45(19-20-51(49)82-48-13-9-8-10-14-48)56-55-58(62)65-40-66-59(55)72(69-56)46-21-24-70(25-22-46)23-11-6-7-12-26-78-27-28-79-29-30-80-31-32-81-38-53(75)64-39-61(3,4)35-54(76)71-37-47(73)34-50(71)60(77)63-36-43-15-17-44(18-16-43)57-42(2)67-41-83-57/h5,8-10,13-20,33,40-41,46-47,50,73H,1,6-7,11-12,21-32,34-39H2,2-4H3,(H,63,77)(H,64,75)(H,68,74)(H2,62,65,66)/t47-,50+/m1/s1.
What are the key properties of (2S,4R)-1-[4-[[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]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-[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]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 1158.44 g/mol, XLogP of 7.50, 32 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-[[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]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 139466005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).