(E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl-methylamino]-N-methylbut-2-enamide

C61H79F2N13O5 — CID 176733057

IUPAC(E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl-methylamino]-N-methylbut-2-enamide
SMILESCCc1cnn2c(NCc3ccc(OCCCN4CCN(CCCN(C)C/C=C/C(=O)N(C)CCOc5c(N)ncnc5-c5cc(F)cc(CC(=O)c6ccc(C7CC7)cc6F)c5C)CC4)nc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C61H79F2N13O5/c1-5-44-40-69-76-54(37-55(70-61(44)76)75-24-7-6-11-49(75)19-30-77)65-38-43-13-18-56(66-39-43)80-31-10-23-74-27-25-73(26-28-74)22-9-21-71(3)20-8-12-57(79)72(4)29-32-81-59-58(67-41-68-60(59)64)51-36-48(62)33-47(42(51)2)35-53(78)50-17-16-46(34-52(50)63)45-14-15-45/h8,12-13,16-18,33-34,36-37,39-41,45,49,65,77H,5-7,9-11,14-15,19-32,35,38H2,1-4H3,(H2,64,67,68)/b12-8+/t49-/m0/s1
InChIKeySBIUMXJRQWJZER-DGFGAJHXSA-N
MW1112.38 g/mol
LogP7.77
Rot. Bonds28

About (E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl-methylamino]-N-methylbut-2-enamide

(E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl-methylamino]-N-methylbut-2-enamide (PubChem CID 176733057) has the molecular formula C61H79F2N13O5 and a molecular weight of 1112.38 g/mol. Its IUPAC name is (E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl-methylamino]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl-methylamino]-N-methylbut-2-enamide
PubChem CID176733057
Molecular FormulaC61H79F2N13O5
Molecular Weight1112.38 g/mol
Exact Mass1111.63
IUPAC Name(E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl-methylamino]-N-methylbut-2-enamide
SMILESCCc1cnn2c(NCc3ccc(OCCCN4CCN(CCCN(C)C/C=C/C(=O)N(C)CCOc5c(N)ncnc5-c5cc(F)cc(CC(=O)c6ccc(C7CC7)cc6F)c5C)CC4)nc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C61H79F2N13O5/c1-5-44-40-69-76-54(37-55(70-61(44)76)75-24-7-6-11-49(75)19-30-77)65-38-43-13-18-56(66-39-43)80-31-10-23-74-27-25-73(26-28-74)22-9-21-71(3)20-8-12-57(79)72(4)29-32-81-59-58(67-41-68-60(59)64)51-36-48(62)33-47(42(51)2)35-53(78)50-17-16-46(34-52(50)63)45-14-15-45/h8,12-13,16-18,33-34,36-37,39-41,45,49,65,77H,5-7,9-11,14-15,19-32,35,38H2,1-4H3,(H2,64,67,68)/b12-8+/t49-/m0/s1
InChIKeySBIUMXJRQWJZER-DGFGAJHXSA-N
XLogP7.77
TPSA195.94 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.38
LogP ≤ 57.77
H-Bond Donors ≤ 53
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 (E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl-methylamino]-N-methylbut-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl-methylamino]-N-methylbut-2-enamide?
The IUPAC name of (E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl-methylamino]-N-methylbut-2-enamide (CID 176733057) is (E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl-methylamino]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl-methylamino]-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl-methylamino]-N-methylbut-2-enamide is CCc1cnn2c(NCc3ccc(OCCCN4CCN(CCCN(C)C/C=C/C(=O)N(C)CCOc5c(N)ncnc5-c5cc(F)cc(CC(=O)c6ccc(C7CC7)cc6F)c5C)CC4)nc3)cc(N3CCCC[C@H]3CCO)nc12.
What is the InChIKey of (E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl-methylamino]-N-methylbut-2-enamide?
The InChIKey is SBIUMXJRQWJZER-DGFGAJHXSA-N. The full InChI is InChI=1S/C61H79F2N13O5/c1-5-44-40-69-76-54(37-55(70-61(44)76)75-24-7-6-11-49(75)19-30-77)65-38-43-13-18-56(66-39-43)80-31-10-23-74-27-25-73(26-28-74)22-9-21-71(3)20-8-12-57(79)72(4)29-32-81-59-58(67-41-68-60(59)64)51-36-48(62)33-47(42(51)2)35-53(78)50-17-16-46(34-52(50)63)45-14-15-45/h8,12-13,16-18,33-34,36-37,39-41,45,49,65,77H,5-7,9-11,14-15,19-32,35,38H2,1-4H3,(H2,64,67,68)/b12-8+/t49-/m0/s1.
What are the key properties of (E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl-methylamino]-N-methylbut-2-enamide?
(E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl-methylamino]-N-methylbut-2-enamide has a molecular weight of 1112.38 g/mol, XLogP of 7.77, 28 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl-methylamino]-N-methylbut-2-enamide is sourced from PubChem (CID 176733057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).