bis(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-(4-methyl-2-pyridinyl)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-(4-propyl-2-pyridinyl)benzamide

C92H103N27O6 — CID 158408872

IUPACbis(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-(4-methyl-2-pyridinyl)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-(4-propyl-2-pyridinyl)benzamide
SMILESCCCc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1.Cc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1.Cc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C32H37N9O2.2C30H33N9O2/c1-3-5-21-13-15-34-26(18-21)37-32(43)23-9-7-22(8-10-23)29-28-30(33)35-20-36-31(28)41(38-29)25-14-17-40(19-25)27(42)6-4-16-39(2)24-11-12-24;2*1-19-11-13-32-24(16-19)35-30(41)21-7-5-20(6-8-21)27-26-28(31)33-18-34-29(26)39(36-27)23-12-15-38(17-23)25(40)4-3-14-37(2)22-9-10-22/h4,6-10,13,15,18,20,24-25H,3,5,11-12,14,16-17,19H2,1-2H3,(H2,33,35,36)(H,34,37,43);2*3-8,11,13,16,18,22-23H,9-10,12,14-15,17H2,1-2H3,(H2,31,33,34)(H,32,35,41)/b6-4+;2*4-3+/t25-;2*23-/m111/s1
InChIKeyGZAWSGBDBCXFGQ-LTLABQQISA-N
MW1683.02 g/mol
LogP11.01
Rot. Bonds26

About bis(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-(4-methyl-2-pyridinyl)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-(4-propyl-2-pyridinyl)benzamide

bis(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-(4-methyl-2-pyridinyl)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-(4-propyl-2-pyridinyl)benzamide (PubChem CID 158408872) has the molecular formula C92H103N27O6 and a molecular weight of 1683.02 g/mol. Its IUPAC name is bis(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-(4-methyl-2-pyridinyl)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-(4-propyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Namebis(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-(4-methyl-2-pyridinyl)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-(4-propyl-2-pyridinyl)benzamide
PubChem CID158408872
Molecular FormulaC92H103N27O6
Molecular Weight1683.02 g/mol
Exact Mass1681.86
IUPAC Namebis(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-(4-methyl-2-pyridinyl)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-(4-propyl-2-pyridinyl)benzamide
SMILESCCCc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1.Cc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1.Cc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C32H37N9O2.2C30H33N9O2/c1-3-5-21-13-15-34-26(18-21)37-32(43)23-9-7-22(8-10-23)29-28-30(33)35-20-36-31(28)41(38-29)25-14-17-40(19-25)27(42)6-4-16-39(2)24-11-12-24;2*1-19-11-13-32-24(16-19)35-30(41)21-7-5-20(6-8-21)27-26-28(31)33-18-34-29(26)39(36-27)23-12-15-38(17-23)25(40)4-3-14-37(2)22-9-10-22/h4,6-10,13,15,18,20,24-25H,3,5,11-12,14,16-17,19H2,1-2H3,(H2,33,35,36)(H,34,37,43);2*3-8,11,13,16,18,22-23H,9-10,12,14-15,17H2,1-2H3,(H2,31,33,34)(H,32,35,41)/b6-4+;2*4-3+/t25-;2*23-/m111/s1
InChIKeyGZAWSGBDBCXFGQ-LTLABQQISA-N
XLogP11.01
TPSA405.48 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001683.02
LogP ≤ 511.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze bis(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-(4-methyl-2-pyridinyl)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-(4-propyl-2-pyridinyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(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-(4-methyl-2-pyridinyl)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-(4-propyl-2-pyridinyl)benzamide?
The IUPAC name of bis(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-(4-methyl-2-pyridinyl)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-(4-propyl-2-pyridinyl)benzamide (CID 158408872) is bis(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-(4-methyl-2-pyridinyl)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-(4-propyl-2-pyridinyl)benzamide.
What is the SMILES notation for bis(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-(4-methyl-2-pyridinyl)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-(4-propyl-2-pyridinyl)benzamide?
The canonical SMILES for bis(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-(4-methyl-2-pyridinyl)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-(4-propyl-2-pyridinyl)benzamide is CCCc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1.Cc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1.Cc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of bis(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-(4-methyl-2-pyridinyl)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-(4-propyl-2-pyridinyl)benzamide?
The InChIKey is GZAWSGBDBCXFGQ-LTLABQQISA-N. The full InChI is InChI=1S/C32H37N9O2.2C30H33N9O2/c1-3-5-21-13-15-34-26(18-21)37-32(43)23-9-7-22(8-10-23)29-28-30(33)35-20-36-31(28)41(38-29)25-14-17-40(19-25)27(42)6-4-16-39(2)24-11-12-24;2*1-19-11-13-32-24(16-19)35-30(41)21-7-5-20(6-8-21)27-26-28(31)33-18-34-29(26)39(36-27)23-12-15-38(17-23)25(40)4-3-14-37(2)22-9-10-22/h4,6-10,13,15,18,20,24-25H,3,5,11-12,14,16-17,19H2,1-2H3,(H2,33,35,36)(H,34,37,43);2*3-8,11,13,16,18,22-23H,9-10,12,14-15,17H2,1-2H3,(H2,31,33,34)(H,32,35,41)/b6-4+;2*4-3+/t25-;2*23-/m111/s1.
What are the key properties of bis(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-(4-methyl-2-pyridinyl)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-(4-propyl-2-pyridinyl)benzamide?
bis(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-(4-methyl-2-pyridinyl)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-(4-propyl-2-pyridinyl)benzamide has a molecular weight of 1683.02 g/mol, XLogP of 11.01, 26 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis(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-(4-methyl-2-pyridinyl)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-(4-propyl-2-pyridinyl)benzamide is sourced from PubChem (CID 158408872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).