1-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-1-ium-2-one

C58H76N13O8+ — CID 176733050

IUPAC1-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-1-ium-2-one
SMILESCCc1cnn2c(NCC3=C[NH+](CCOCCOCCOCCOCCN(C)C/C=C/C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)C(=O)C=C3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C58H75N13O8/c1-3-44-39-63-71-50(37-51(64-57(44)71)69-25-8-7-11-46(69)22-28-72)60-38-43-16-21-53(74)68(40-43)27-30-76-32-34-78-36-35-77-33-31-75-29-26-66(2)23-10-15-52(73)67-24-9-12-47(41-67)70-58-54(56(59)61-42-62-58)55(65-70)45-17-19-49(20-18-45)79-48-13-5-4-6-14-48/h4-6,10,13-21,37,39-40,42,46-47,60,72H,3,7-9,11-12,22-36,38,41H2,1-2H3,(H2,59,61,62)/p+1/b15-10+/t46-,47+/m0/s1
InChIKeyIXTSONXZVBLDLN-HDWRGKTFSA-O
MW1083.33 g/mol
LogP4.91
Rot. Bonds29

About 1-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-1-ium-2-one

1-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-1-ium-2-one (PubChem CID 176733050) has the molecular formula C58H76N13O8+ and a molecular weight of 1083.33 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-1-ium-2-one.

Molecular Properties

Compound Name1-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-1-ium-2-one
PubChem CID176733050
Molecular FormulaC58H76N13O8+
Molecular Weight1083.33 g/mol
Exact Mass1082.59
IUPAC Name1-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-1-ium-2-one
SMILESCCc1cnn2c(NCC3=C[NH+](CCOCCOCCOCCOCCN(C)C/C=C/C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)C(=O)C=C3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C58H75N13O8/c1-3-44-39-63-71-50(37-51(64-57(44)71)69-25-8-7-11-46(69)22-28-72)60-38-43-16-21-53(74)68(40-43)27-30-76-32-34-78-36-35-77-33-31-75-29-26-66(2)23-10-15-52(73)67-24-9-12-47(41-67)70-58-54(56(59)61-42-62-58)55(65-70)45-17-19-49(20-18-45)79-48-13-5-4-6-14-48/h4-6,10,13-21,37,39-40,42,46-47,60,72H,3,7-9,11-12,22-36,38,41H2,1-2H3,(H2,59,61,62)/p+1/b15-10+/t46-,47+/m0/s1
InChIKeyIXTSONXZVBLDLN-HDWRGKTFSA-O
XLogP4.91
TPSA226.52 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.33
LogP ≤ 54.91
H-Bond Donors ≤ 54
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 1-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-1-ium-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-1-ium-2-one?
The IUPAC name of 1-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-1-ium-2-one (CID 176733050) is 1-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-1-ium-2-one.
What is the SMILES notation for 1-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-1-ium-2-one?
The canonical SMILES for 1-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-1-ium-2-one is CCc1cnn2c(NCC3=C[NH+](CCOCCOCCOCCOCCN(C)C/C=C/C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)C(=O)C=C3)cc(N3CCCC[C@H]3CCO)nc12.
What is the InChIKey of 1-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-1-ium-2-one?
The InChIKey is IXTSONXZVBLDLN-HDWRGKTFSA-O. The full InChI is InChI=1S/C58H75N13O8/c1-3-44-39-63-71-50(37-51(64-57(44)71)69-25-8-7-11-46(69)22-28-72)60-38-43-16-21-53(74)68(40-43)27-30-76-32-34-78-36-35-77-33-31-75-29-26-66(2)23-10-15-52(73)67-24-9-12-47(41-67)70-58-54(56(59)61-42-62-58)55(65-70)45-17-19-49(20-18-45)79-48-13-5-4-6-14-48/h4-6,10,13-21,37,39-40,42,46-47,60,72H,3,7-9,11-12,22-36,38,41H2,1-2H3,(H2,59,61,62)/p+1/b15-10+/t46-,47+/m0/s1.
What are the key properties of 1-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-1-ium-2-one?
1-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-1-ium-2-one has a molecular weight of 1083.33 g/mol, XLogP of 4.91, 29 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-1-ium-2-one is sourced from PubChem (CID 176733050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).