4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-6-[(Z)-3-[3-[6-[4-(morpholine-4-carbonyl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]anilino]-3-oxoprop-1-enyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C55H52F3N15O5 — CID 134366254

IUPAC4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-6-[(Z)-3-[3-[6-[4-(morpholine-4-carbonyl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]anilino]-3-oxoprop-1-enyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN(C)C/C=C/C(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nc(/C=C\C(=O)Nc3cccc(-c4nc(Nc5ccc(C(=O)N6CCOCC6)cc5)nc5[nH]ncc45)c3)cn12
InChIInChI=1S/C55H52F3N15O5/c1-70(2)23-6-10-45(75)72-24-4-3-9-42(72)51-66-47(33-11-13-34(14-12-33)52(76)65-43-30-37(21-22-60-43)55(56,57)58)48-49(59)63-40(32-73(48)51)19-20-44(74)62-39-8-5-7-36(29-39)46-41-31-61-69-50(41)68-54(67-46)64-38-17-15-35(16-18-38)53(77)71-25-27-78-28-26-71/h5-8,10-22,29-32,42H,3-4,9,23-28H2,1-2H3,(H2,59,63)(H,62,74)(H,60,65,76)(H2,61,64,67,68,69)/b10-6+,20-19-/t42-/m0/s1
InChIKeySKHPERGYVVJCAG-OUNONQGWSA-N
MW1060.11 g/mol
LogP8.02
Rot. Bonds14

About 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-6-[(Z)-3-[3-[6-[4-(morpholine-4-carbonyl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]anilino]-3-oxoprop-1-enyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-6-[(Z)-3-[3-[6-[4-(morpholine-4-carbonyl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]anilino]-3-oxoprop-1-enyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 134366254) has the molecular formula C55H52F3N15O5 and a molecular weight of 1060.11 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-6-[(Z)-3-[3-[6-[4-(morpholine-4-carbonyl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]anilino]-3-oxoprop-1-enyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-6-[(Z)-3-[3-[6-[4-(morpholine-4-carbonyl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]anilino]-3-oxoprop-1-enyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID134366254
Molecular FormulaC55H52F3N15O5
Molecular Weight1060.11 g/mol
Exact Mass1059.42
IUPAC Name4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-6-[(Z)-3-[3-[6-[4-(morpholine-4-carbonyl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]anilino]-3-oxoprop-1-enyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN(C)C/C=C/C(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nc(/C=C\C(=O)Nc3cccc(-c4nc(Nc5ccc(C(=O)N6CCOCC6)cc5)nc5[nH]ncc45)c3)cn12
InChIInChI=1S/C55H52F3N15O5/c1-70(2)23-6-10-45(75)72-24-4-3-9-42(72)51-66-47(33-11-13-34(14-12-33)52(76)65-43-30-37(21-22-60-43)55(56,57)58)48-49(59)63-40(32-73(48)51)19-20-44(74)62-39-8-5-7-36(29-39)46-41-31-61-69-50(41)68-54(67-46)64-38-17-15-35(16-18-38)53(77)71-25-27-78-28-26-71/h5-8,10-22,29-32,42H,3-4,9,23-28H2,1-2H3,(H2,59,63)(H,62,74)(H,60,65,76)(H2,61,64,67,68,69)/b10-6+,20-19-/t42-/m0/s1
InChIKeySKHPERGYVVJCAG-OUNONQGWSA-N
XLogP8.02
TPSA246.88 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.11
LogP ≤ 58.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-6-[(Z)-3-[3-[6-[4-(morpholine-4-carbonyl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]anilino]-3-oxoprop-1-enyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-6-[(Z)-3-[3-[6-[4-(morpholine-4-carbonyl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]anilino]-3-oxoprop-1-enyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-6-[(Z)-3-[3-[6-[4-(morpholine-4-carbonyl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]anilino]-3-oxoprop-1-enyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 134366254) is 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-6-[(Z)-3-[3-[6-[4-(morpholine-4-carbonyl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]anilino]-3-oxoprop-1-enyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-6-[(Z)-3-[3-[6-[4-(morpholine-4-carbonyl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]anilino]-3-oxoprop-1-enyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-6-[(Z)-3-[3-[6-[4-(morpholine-4-carbonyl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]anilino]-3-oxoprop-1-enyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CN(C)C/C=C/C(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nc(/C=C\C(=O)Nc3cccc(-c4nc(Nc5ccc(C(=O)N6CCOCC6)cc5)nc5[nH]ncc45)c3)cn12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-6-[(Z)-3-[3-[6-[4-(morpholine-4-carbonyl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]anilino]-3-oxoprop-1-enyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is SKHPERGYVVJCAG-OUNONQGWSA-N. The full InChI is InChI=1S/C55H52F3N15O5/c1-70(2)23-6-10-45(75)72-24-4-3-9-42(72)51-66-47(33-11-13-34(14-12-33)52(76)65-43-30-37(21-22-60-43)55(56,57)58)48-49(59)63-40(32-73(48)51)19-20-44(74)62-39-8-5-7-36(29-39)46-41-31-61-69-50(41)68-54(67-46)64-38-17-15-35(16-18-38)53(77)71-25-27-78-28-26-71/h5-8,10-22,29-32,42H,3-4,9,23-28H2,1-2H3,(H2,59,63)(H,62,74)(H,60,65,76)(H2,61,64,67,68,69)/b10-6+,20-19-/t42-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-6-[(Z)-3-[3-[6-[4-(morpholine-4-carbonyl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]anilino]-3-oxoprop-1-enyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-6-[(Z)-3-[3-[6-[4-(morpholine-4-carbonyl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]anilino]-3-oxoprop-1-enyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1060.11 g/mol, XLogP of 8.02, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-6-[(Z)-3-[3-[6-[4-(morpholine-4-carbonyl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]anilino]-3-oxoprop-1-enyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 134366254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).