(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl-methylamino]but-2-en-1-one

C54H67N13O6 — CID 176733053

IUPAC(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl-methylamino]but-2-en-1-one
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCN(C)C/C=C/C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)nc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C54H67N13O6/c1-3-40-36-60-67-46(33-47(61-53(40)67)65-25-8-7-11-42(65)22-27-68)56-34-39-16-21-48(57-35-39)72-32-31-71-30-29-70-28-26-63(2)23-10-15-49(69)64-24-9-12-43(37-64)66-54-50(52(55)58-38-59-54)51(62-66)41-17-19-45(20-18-41)73-44-13-5-4-6-14-44/h4-6,10,13-21,33,35-36,38,42-43,56,68H,3,7-9,11-12,22-32,34,37H2,1-2H3,(H2,55,58,59)/b15-10+/t42-,43+/m0/s1
InChIKeyVZVWRPLXXZKSIW-QNCHOAHUSA-N
MW994.21 g/mol
LogP6.99
Rot. Bonds24

About (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl-methylamino]but-2-en-1-one

(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl-methylamino]but-2-en-1-one (PubChem CID 176733053) has the molecular formula C54H67N13O6 and a molecular weight of 994.21 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl-methylamino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl-methylamino]but-2-en-1-one
PubChem CID176733053
Molecular FormulaC54H67N13O6
Molecular Weight994.21 g/mol
Exact Mass993.53
IUPAC Name(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl-methylamino]but-2-en-1-one
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCN(C)C/C=C/C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)nc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C54H67N13O6/c1-3-40-36-60-67-46(33-47(61-53(40)67)65-25-8-7-11-42(65)22-27-68)56-34-39-16-21-48(57-35-39)72-32-31-71-30-29-70-28-26-63(2)23-10-15-49(69)64-24-9-12-43(37-64)66-54-50(52(55)58-38-59-54)51(62-66)41-17-19-45(20-18-41)73-44-13-5-4-6-14-44/h4-6,10,13-21,33,35-36,38,42-43,56,68H,3,7-9,11-12,22-32,34,37H2,1-2H3,(H2,55,58,59)/b15-10+/t42-,43+/m0/s1
InChIKeyVZVWRPLXXZKSIW-QNCHOAHUSA-N
XLogP6.99
TPSA208.67 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.21
LogP ≤ 56.99
H-Bond Donors ≤ 53
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 (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl-methylamino]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl-methylamino]but-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl-methylamino]but-2-en-1-one (CID 176733053) is (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl-methylamino]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl-methylamino]but-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl-methylamino]but-2-en-1-one is CCc1cnn2c(NCc3ccc(OCCOCCOCCN(C)C/C=C/C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)nc3)cc(N3CCCC[C@H]3CCO)nc12.
What is the InChIKey of (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl-methylamino]but-2-en-1-one?
The InChIKey is VZVWRPLXXZKSIW-QNCHOAHUSA-N. The full InChI is InChI=1S/C54H67N13O6/c1-3-40-36-60-67-46(33-47(61-53(40)67)65-25-8-7-11-42(65)22-27-68)56-34-39-16-21-48(57-35-39)72-32-31-71-30-29-70-28-26-63(2)23-10-15-49(69)64-24-9-12-43(37-64)66-54-50(52(55)58-38-59-54)51(62-66)41-17-19-45(20-18-41)73-44-13-5-4-6-14-44/h4-6,10,13-21,33,35-36,38,42-43,56,68H,3,7-9,11-12,22-32,34,37H2,1-2H3,(H2,55,58,59)/b15-10+/t42-,43+/m0/s1.
What are the key properties of (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl-methylamino]but-2-en-1-one?
(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl-methylamino]but-2-en-1-one has a molecular weight of 994.21 g/mol, XLogP of 6.99, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl-methylamino]but-2-en-1-one is sourced from PubChem (CID 176733053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).