4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;(E)-4-bromobut-2-enoic acid;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;propane

C67H86BrN17O7 — CID 158054215

IUPAC4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;(E)-4-bromobut-2-enoic acid;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;propane
SMILESCC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(OC3CCN(C)CC3)nc12.CC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)nc(OC3CCN(C)CC3)nc12.CCC.O=C(O)/C=C/CBr
InChIInChI=1S/C33H41N9O3.C27H32N8O2.C4H5BrO2.C3H8/c1-22(2)28-21-34-42-30(28)38-33(45-27-15-18-41(5)19-16-27)39-32(42)37-26-9-6-8-25(20-26)36-31(44)23-11-13-24(14-12-23)35-29(43)10-7-17-40(3)4;1-17(2)23-16-29-35-24(23)32-27(37-22-11-13-34(3)14-12-22)33-26(35)31-21-6-4-5-20(15-21)30-25(36)18-7-9-19(28)10-8-18;5-3-1-2-4(6)7;1-3-2/h6-14,20-22,27H,15-19H2,1-5H3,(H,35,43)(H,36,44)(H,37,38,39);4-10,15-17,22H,11-14,28H2,1-3H3,(H,30,36)(H,31,32,33);1-2H,3H2,(H,6,7);3H2,1-2H3/b10-7+;;2-1+;
InChIKeyFJVQXLMNGUPEEM-GARRDMSASA-N
MW1321.44 g/mol
LogP11.51
Rot. Bonds20

About 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;(E)-4-bromobut-2-enoic acid;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;propane

4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;(E)-4-bromobut-2-enoic acid;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;propane (PubChem CID 158054215) has the molecular formula C67H86BrN17O7 and a molecular weight of 1321.44 g/mol. Its IUPAC name is 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;(E)-4-bromobut-2-enoic acid;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;propane.

Molecular Properties

Compound Name4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;(E)-4-bromobut-2-enoic acid;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;propane
PubChem CID158054215
Molecular FormulaC67H86BrN17O7
Molecular Weight1321.44 g/mol
Exact Mass1319.61
IUPAC Name4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;(E)-4-bromobut-2-enoic acid;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;propane
SMILESCC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(OC3CCN(C)CC3)nc12.CC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)nc(OC3CCN(C)CC3)nc12.CCC.O=C(O)/C=C/CBr
InChIInChI=1S/C33H41N9O3.C27H32N8O2.C4H5BrO2.C3H8/c1-22(2)28-21-34-42-30(28)38-33(45-27-15-18-41(5)19-16-27)39-32(42)37-26-9-6-8-25(20-26)36-31(44)23-11-13-24(14-12-23)35-29(43)10-7-17-40(3)4;1-17(2)23-16-29-35-24(23)32-27(37-22-11-13-34(3)14-12-22)33-26(35)31-21-6-4-5-20(15-21)30-25(36)18-7-9-19(28)10-8-18;5-3-1-2-4(6)7;1-3-2/h6-14,20-22,27H,15-19H2,1-5H3,(H,35,43)(H,36,44)(H,37,38,39);4-10,15-17,22H,11-14,28H2,1-3H3,(H,30,36)(H,31,32,33);1-2H,3H2,(H,6,7);3H2,1-2H3/b10-7+;;2-1+;
InChIKeyFJVQXLMNGUPEEM-GARRDMSASA-N
XLogP11.51
TPSA289.02 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001321.44
LogP ≤ 511.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;(E)-4-bromobut-2-enoic acid;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;propane with MolForge

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Related Compounds

4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide
CID 146396621
4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide
CID 146396677
6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide
CID 146396686
6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide
CID 146396688
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide
CID 152921700
(E)-4-(4-(dimethylamino)but-2-enamido)-N-(3-((8-isopropyl-2-((1-methyl piperidin-4-yl)oxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl)amino)phenyl)benzamide
CID 122517712
4-acrylamido-N-(3-((8-isopropyl-2-((1-methylpiperidin-4-yl)oxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl)amino)phenyl)benzamide
CID 122517791
(1,4-Trans)-4-((E)-4-(dimethylamino)but-2-enamido)-N-(3-((8-isopropyl-2-((1-methylpiperidin-4-yl)oxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl)amino)phenyl) cyclohexane-1-carboxamide
CID 122536807
[4-[[8-[2-[[8-[6-(Dimethylamino)-3-pyridinyl]-2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylamino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 91012414
[4-[[8-[2-[[2-[4-(3-Hydroxyazetidine-1-carbonyl)anilino]-8-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 91429041
(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide
CID 118418521
4-amino-N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide
CID 118418539

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;(E)-4-bromobut-2-enoic acid;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;propane?
The IUPAC name of 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;(E)-4-bromobut-2-enoic acid;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;propane (CID 158054215) is 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;(E)-4-bromobut-2-enoic acid;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;propane.
What is the SMILES notation for 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;(E)-4-bromobut-2-enoic acid;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;propane?
The canonical SMILES for 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;(E)-4-bromobut-2-enoic acid;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;propane is CC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(OC3CCN(C)CC3)nc12.CC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)nc(OC3CCN(C)CC3)nc12.CCC.O=C(O)/C=C/CBr.
What is the InChIKey of 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;(E)-4-bromobut-2-enoic acid;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;propane?
The InChIKey is FJVQXLMNGUPEEM-GARRDMSASA-N. The full InChI is InChI=1S/C33H41N9O3.C27H32N8O2.C4H5BrO2.C3H8/c1-22(2)28-21-34-42-30(28)38-33(45-27-15-18-41(5)19-16-27)39-32(42)37-26-9-6-8-25(20-26)36-31(44)23-11-13-24(14-12-23)35-29(43)10-7-17-40(3)4;1-17(2)23-16-29-35-24(23)32-27(37-22-11-13-34(3)14-12-22)33-26(35)31-21-6-4-5-20(15-21)30-25(36)18-7-9-19(28)10-8-18;5-3-1-2-4(6)7;1-3-2/h6-14,20-22,27H,15-19H2,1-5H3,(H,35,43)(H,36,44)(H,37,38,39);4-10,15-17,22H,11-14,28H2,1-3H3,(H,30,36)(H,31,32,33);1-2H,3H2,(H,6,7);3H2,1-2H3/b10-7+;;2-1+;.
What are the key properties of 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;(E)-4-bromobut-2-enoic acid;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;propane?
4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;(E)-4-bromobut-2-enoic acid;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;propane has a molecular weight of 1321.44 g/mol, XLogP of 11.51, 20 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;(E)-4-bromobut-2-enoic acid;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;propane is sourced from PubChem (CID 158054215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).