4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-isocyano-1,3-thiazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C56H59N19O4S2 — CID 159245491

IUPAC4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-isocyano-1,3-thiazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1.[C-]#[N+]c1cnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1
InChIInChI=1S/C28H28N10O2S.C28H31N9O2S/c1-30-21-14-31-28(41-21)34-27(40)18-7-5-17(6-8-18)24-23-25(29)32-16-33-26(23)38(35-24)20-11-13-37(15-20)22(39)4-3-12-36(2)19-9-10-19;1-17-14-30-28(40-17)33-27(39)19-7-5-18(6-8-19)24-23-25(29)31-16-32-26(23)37(34-24)21-11-13-36(15-21)22(38)4-3-12-35(2)20-9-10-20/h3-8,14,16,19-20H,9-13,15H2,2H3,(H2,29,32,33)(H,31,34,40);3-8,14,16,20-21H,9-13,15H2,1-2H3,(H2,29,31,32)(H,30,33,39)/b2*4-3+/t20-;21-/m11/s1
InChIKeyKUPYUUOUPHBPRG-IHCILOOHSA-N
MW1126.35 g/mol
LogP7.28
Rot. Bonds16

About 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-isocyano-1,3-thiazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-isocyano-1,3-thiazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 159245491) has the molecular formula C56H59N19O4S2 and a molecular weight of 1126.35 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-isocyano-1,3-thiazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-isocyano-1,3-thiazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID159245491
Molecular FormulaC56H59N19O4S2
Molecular Weight1126.35 g/mol
Exact Mass1125.44
IUPAC Name4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-isocyano-1,3-thiazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1.[C-]#[N+]c1cnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1
InChIInChI=1S/C28H28N10O2S.C28H31N9O2S/c1-30-21-14-31-28(41-21)34-27(40)18-7-5-17(6-8-18)24-23-25(29)32-16-33-26(23)38(35-24)20-11-13-37(15-20)22(39)4-3-12-36(2)19-9-10-19;1-17-14-30-28(40-17)33-27(39)19-7-5-18(6-8-19)24-23-25(29)31-16-32-26(23)37(34-24)21-11-13-36(15-21)22(38)4-3-12-35(2)20-9-10-20/h3-8,14,16,19-20H,9-13,15H2,2H3,(H2,29,32,33)(H,31,34,40);3-8,14,16,20-21H,9-13,15H2,1-2H3,(H2,29,31,32)(H,30,33,39)/b2*4-3+/t20-;21-/m11/s1
InChIKeyKUPYUUOUPHBPRG-IHCILOOHSA-N
XLogP7.28
TPSA274.68 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.35
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-isocyano-1,3-thiazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide with MolForge

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Related Compounds

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[4-[12-Fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
CID 87113538
4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 117974299
4-[4-amino-1-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 117974300
4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 123817089
2-(2-fluorophenyl)-5-[2-[[2-(3-fluorophenyl)imidazo[1,2-b]pyridazine-8-carbonyl]amino]-1,3-thiazol-5-yl]-N-(1,3-thiazol-2-yl)imidazo[1,2-b]pyridazin-5-ium-8-carboxamide
CID 145565014
4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 154076663
4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;5-methyl-1,3-thiazol-2-amine
CID 159909712
4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-cyano-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 162041361
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2-[(1S)-1-[4-amino-3-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one;methane
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Pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophen-2-yl]methanone
CID 22031756

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-isocyano-1,3-thiazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-isocyano-1,3-thiazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 159245491) is 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-isocyano-1,3-thiazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-isocyano-1,3-thiazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-isocyano-1,3-thiazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is Cc1cnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1.[C-]#[N+]c1cnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1.
What is the InChIKey of 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-isocyano-1,3-thiazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is KUPYUUOUPHBPRG-IHCILOOHSA-N. The full InChI is InChI=1S/C28H28N10O2S.C28H31N9O2S/c1-30-21-14-31-28(41-21)34-27(40)18-7-5-17(6-8-18)24-23-25(29)32-16-33-26(23)38(35-24)20-11-13-37(15-20)22(39)4-3-12-36(2)19-9-10-19;1-17-14-30-28(40-17)33-27(39)19-7-5-18(6-8-19)24-23-25(29)31-16-32-26(23)37(34-24)21-11-13-36(15-21)22(38)4-3-12-35(2)20-9-10-20/h3-8,14,16,19-20H,9-13,15H2,2H3,(H2,29,32,33)(H,31,34,40);3-8,14,16,20-21H,9-13,15H2,1-2H3,(H2,29,31,32)(H,30,33,39)/b2*4-3+/t20-;21-/m11/s1.
What are the key properties of 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-isocyano-1,3-thiazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-isocyano-1,3-thiazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 1126.35 g/mol, XLogP of 7.28, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-isocyano-1,3-thiazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 159245491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).