(E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[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]ethoxy]piperidin-1-yl]-N-methylbut-2-enamide

C61H77F2N11O8 — CID 176733052

IUPAC(E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[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]ethoxy]piperidin-1-yl]-N-methylbut-2-enamide
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCOC4CCN(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/C61H77F2N11O8/c1-4-43-39-69-74-54(36-55(70-61(43)74)73-20-6-5-8-48(73)18-24-75)65-37-42-10-15-56(66-38-42)81-31-29-79-27-26-78-28-30-80-49-16-21-72(22-17-49)19-7-9-57(77)71(3)23-25-82-59-58(67-40-68-60(59)64)51-35-47(62)32-46(41(51)2)34-53(76)50-14-13-45(33-52(50)63)44-11-12-44/h7,9-10,13-15,32-33,35-36,38-40,44,48-49,65,75H,4-6,8,11-12,16-31,34,37H2,1-3H3,(H2,64,67,68)/b9-7+/t48-/m0/s1
InChIKeyVOHWBHQHQAKTKV-VNBOYBCSSA-N
MW1130.35 g/mol
LogP7.96
Rot. Bonds30

About (E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[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]ethoxy]piperidin-1-yl]-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-[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]ethoxy]piperidin-1-yl]-N-methylbut-2-enamide (PubChem CID 176733052) has the molecular formula C61H77F2N11O8 and a molecular weight of 1130.35 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-[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]ethoxy]piperidin-1-yl]-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-[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]ethoxy]piperidin-1-yl]-N-methylbut-2-enamide
PubChem CID176733052
Molecular FormulaC61H77F2N11O8
Molecular Weight1130.35 g/mol
Exact Mass1129.59
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-[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]ethoxy]piperidin-1-yl]-N-methylbut-2-enamide
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCOC4CCN(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/C61H77F2N11O8/c1-4-43-39-69-74-54(36-55(70-61(43)74)73-20-6-5-8-48(73)18-24-75)65-37-42-10-15-56(66-38-42)81-31-29-79-27-26-78-28-30-80-49-16-21-72(22-17-49)19-7-9-57(77)71(3)23-25-82-59-58(67-40-68-60(59)64)51-35-47(62)32-46(41(51)2)34-53(76)50-14-13-45(33-52(50)63)44-11-12-44/h7,9-10,13-15,32-33,35-36,38-40,44,48-49,65,75H,4-6,8,11-12,16-31,34,37H2,1-3H3,(H2,64,67,68)/b9-7+/t48-/m0/s1
InChIKeyVOHWBHQHQAKTKV-VNBOYBCSSA-N
XLogP7.96
TPSA217.15 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.35
LogP ≤ 57.96
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)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[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]ethoxy]piperidin-1-yl]-N-methylbut-2-enamide with MolForge

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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-[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]ethoxy]piperidin-1-yl]-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-[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]ethoxy]piperidin-1-yl]-N-methylbut-2-enamide (CID 176733052) is (E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[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]ethoxy]piperidin-1-yl]-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-[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]ethoxy]piperidin-1-yl]-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-[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]ethoxy]piperidin-1-yl]-N-methylbut-2-enamide is CCc1cnn2c(NCc3ccc(OCCOCCOCCOC4CCN(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-[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]ethoxy]piperidin-1-yl]-N-methylbut-2-enamide?
The InChIKey is VOHWBHQHQAKTKV-VNBOYBCSSA-N. The full InChI is InChI=1S/C61H77F2N11O8/c1-4-43-39-69-74-54(36-55(70-61(43)74)73-20-6-5-8-48(73)18-24-75)65-37-42-10-15-56(66-38-42)81-31-29-79-27-26-78-28-30-80-49-16-21-72(22-17-49)19-7-9-57(77)71(3)23-25-82-59-58(67-40-68-60(59)64)51-35-47(62)32-46(41(51)2)34-53(76)50-14-13-45(33-52(50)63)44-11-12-44/h7,9-10,13-15,32-33,35-36,38-40,44,48-49,65,75H,4-6,8,11-12,16-31,34,37H2,1-3H3,(H2,64,67,68)/b9-7+/t48-/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-[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]ethoxy]piperidin-1-yl]-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-[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]ethoxy]piperidin-1-yl]-N-methylbut-2-enamide has a molecular weight of 1130.35 g/mol, XLogP of 7.96, 30 rotatable bonds, 3 hydrogen bond donors, and 18 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-[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]ethoxy]piperidin-1-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 176733052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).