4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;(E)-4-(dimethylamino)but-2-enoic acid

C56H58N20O5 — CID 158029839

IUPAC4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;(E)-4-(dimethylamino)but-2-enoic acid
SMILESCN(C)C/C=C/C(=O)O.[C-]#[N+]c1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C)C4)c4ncnc(N)c34)cc2)c1.[C-]#[N+]c1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCNC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C28H28N10O2.C22H19N9O.C6H11NO2/c1-30-20-10-12-31-22(15-20)34-28(40)19-8-6-18(7-9-19)25-24-26(29)32-17-33-27(24)38(35-25)21-11-14-37(16-21)23(39)5-4-13-36(2)3;1-24-15-6-9-26-17(10-15)29-22(32)14-4-2-13(3-5-14)19-18-20(23)27-12-28-21(18)31(30-19)16-7-8-25-11-16;1-7(2)5-3-4-6(8)9/h4-10,12,15,17,21H,11,13-14,16H2,2-3H3,(H2,29,32,33)(H,31,34,40);2-6,9-10,12,16,25H,7-8,11H2,(H2,23,27,28)(H,26,29,32);3-4H,5H2,1-2H3,(H,8,9)/b5-4+;;4-3+/t21-;16-;/m11./s1
InChIKeyFHAXRDIDXZQYON-NDEKCDTCSA-N
MW1091.21 g/mol
LogP6.16
Rot. Bonds14

About 4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;(E)-4-(dimethylamino)but-2-enoic acid

4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;(E)-4-(dimethylamino)but-2-enoic acid (PubChem CID 158029839) has the molecular formula C56H58N20O5 and a molecular weight of 1091.21 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;(E)-4-(dimethylamino)but-2-enoic acid.

Molecular Properties

Compound Name4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;(E)-4-(dimethylamino)but-2-enoic acid
PubChem CID158029839
Molecular FormulaC56H58N20O5
Molecular Weight1091.21 g/mol
Exact Mass1090.49
IUPAC Name4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;(E)-4-(dimethylamino)but-2-enoic acid
SMILESCN(C)C/C=C/C(=O)O.[C-]#[N+]c1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C)C4)c4ncnc(N)c34)cc2)c1.[C-]#[N+]c1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCNC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C28H28N10O2.C22H19N9O.C6H11NO2/c1-30-20-10-12-31-22(15-20)34-28(40)19-8-6-18(7-9-19)25-24-26(29)32-17-33-27(24)38(35-25)21-11-14-37(16-21)23(39)5-4-13-36(2)3;1-24-15-6-9-26-17(10-15)29-22(32)14-4-2-13(3-5-14)19-18-20(23)27-12-28-21(18)31(30-19)16-7-8-25-11-16;1-7(2)5-3-4-6(8)9/h4-10,12,15,17,21H,11,13-14,16H2,2-3H3,(H2,29,32,33)(H,31,34,40);2-6,9-10,12,16,25H,7-8,11H2,(H2,23,27,28)(H,26,29,32);3-4H,5H2,1-2H3,(H,8,9)/b5-4+;;4-3+/t21-;16-;/m11./s1
InChIKeyFHAXRDIDXZQYON-NDEKCDTCSA-N
XLogP6.16
TPSA308.06 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001091.21
LogP ≤ 56.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;(E)-4-(dimethylamino)but-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;(E)-4-(dimethylamino)but-2-enoic acid?
The IUPAC name of 4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;(E)-4-(dimethylamino)but-2-enoic acid (CID 158029839) is 4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;(E)-4-(dimethylamino)but-2-enoic acid.
What is the SMILES notation for 4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;(E)-4-(dimethylamino)but-2-enoic acid?
The canonical SMILES for 4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;(E)-4-(dimethylamino)but-2-enoic acid is CN(C)C/C=C/C(=O)O.[C-]#[N+]c1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C)C4)c4ncnc(N)c34)cc2)c1.[C-]#[N+]c1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCNC4)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;(E)-4-(dimethylamino)but-2-enoic acid?
The InChIKey is FHAXRDIDXZQYON-NDEKCDTCSA-N. The full InChI is InChI=1S/C28H28N10O2.C22H19N9O.C6H11NO2/c1-30-20-10-12-31-22(15-20)34-28(40)19-8-6-18(7-9-19)25-24-26(29)32-17-33-27(24)38(35-25)21-11-14-37(16-21)23(39)5-4-13-36(2)3;1-24-15-6-9-26-17(10-15)29-22(32)14-4-2-13(3-5-14)19-18-20(23)27-12-28-21(18)31(30-19)16-7-8-25-11-16;1-7(2)5-3-4-6(8)9/h4-10,12,15,17,21H,11,13-14,16H2,2-3H3,(H2,29,32,33)(H,31,34,40);2-6,9-10,12,16,25H,7-8,11H2,(H2,23,27,28)(H,26,29,32);3-4H,5H2,1-2H3,(H,8,9)/b5-4+;;4-3+/t21-;16-;/m11./s1.
What are the key properties of 4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;(E)-4-(dimethylamino)but-2-enoic acid?
4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;(E)-4-(dimethylamino)but-2-enoic acid has a molecular weight of 1091.21 g/mol, XLogP of 6.16, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;(E)-4-(dimethylamino)but-2-enoic acid is sourced from PubChem (CID 158029839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).