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

C61H79N11O9S — CID 139475544

IUPAC(2S)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cc(-c2nn(C3CCN(CCCCCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
InChIInChI=1S/C61H79N11O9S/c1-6-51(73)67-48-37-45(22-23-50(48)81-47-15-10-9-11-16-47)54-53-57(62)64-40-65-58(53)72(69-54)46-24-28-70(29-25-46)26-12-7-8-13-30-77-31-32-78-33-34-79-35-36-80-39-52(74)68-56(61(3,4)5)60(76)71-27-14-17-49(71)59(75)63-38-43-18-20-44(21-19-43)55-42(2)66-41-82-55/h6,9-11,15-16,18-23,37,40-41,46,49,56H,1,7-8,12-14,17,24-36,38-39H2,2-5H3,(H,63,75)(H,67,73)(H,68,74)(H2,62,64,65)/t49-,56+/m0/s1
InChIKeyGQFFXTHKPUKWRT-XUMQDYDVSA-N
MW1142.44 g/mol
LogP8.53
Rot. Bonds30

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

(2S)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139475544) has the molecular formula C61H79N11O9S and a molecular weight of 1142.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID139475544
Molecular FormulaC61H79N11O9S
Molecular Weight1142.44 g/mol
Exact Mass1141.58
IUPAC Name(2S)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cc(-c2nn(C3CCN(CCCCCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
InChIInChI=1S/C61H79N11O9S/c1-6-51(73)67-48-37-45(22-23-50(48)81-47-15-10-9-11-16-47)54-53-57(62)64-40-65-58(53)72(69-54)46-24-28-70(29-25-46)26-12-7-8-13-30-77-31-32-78-33-34-79-35-36-80-39-52(74)68-56(61(3,4)5)60(76)71-27-14-17-49(71)59(75)63-38-43-18-20-44(21-19-43)55-42(2)66-41-82-55/h6,9-11,15-16,18-23,37,40-41,46,49,56H,1,7-8,12-14,17,24-36,38-39H2,2-5H3,(H,63,75)(H,67,73)(H,68,74)(H2,62,64,65)/t49-,56+/m0/s1
InChIKeyGQFFXTHKPUKWRT-XUMQDYDVSA-N
XLogP8.53
TPSA239.51 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.44
LogP ≤ 58.53
H-Bond Donors ≤ 54
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)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-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)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139475544) is (2S)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=CC(=O)Nc1cc(-c2nn(C3CCN(CCCCCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is GQFFXTHKPUKWRT-XUMQDYDVSA-N. The full InChI is InChI=1S/C61H79N11O9S/c1-6-51(73)67-48-37-45(22-23-50(48)81-47-15-10-9-11-16-47)54-53-57(62)64-40-65-58(53)72(69-54)46-24-28-70(29-25-46)26-12-7-8-13-30-77-31-32-78-33-34-79-35-36-80-39-52(74)68-56(61(3,4)5)60(76)71-27-14-17-49(71)59(75)63-38-43-18-20-44(21-19-43)55-42(2)66-41-82-55/h6,9-11,15-16,18-23,37,40-41,46,49,56H,1,7-8,12-14,17,24-36,38-39H2,2-5H3,(H,63,75)(H,67,73)(H,68,74)(H2,62,64,65)/t49-,56+/m0/s1.
What are the key properties of (2S)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1142.44 g/mol, XLogP of 8.53, 30 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139475544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).