4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride

C50H49ClN16O4 — CID 158058370

IUPAC4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)C1.Cc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCNC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C25H24N8O2.C22H22N8O.C3H3ClO/c1-3-20(34)32-11-9-18(13-32)33-24-21(23(26)28-14-29-24)22(31-33)16-4-6-17(7-5-16)25(35)30-19-12-15(2)8-10-27-19;1-13-6-9-25-17(10-13)28-22(31)15-4-2-14(3-5-15)19-18-20(23)26-12-27-21(18)30(29-19)16-7-8-24-11-16;1-2-3(4)5/h3-8,10,12,14,18H,1,9,11,13H2,2H3,(H2,26,28,29)(H,27,30,35);2-6,9-10,12,16,24H,7-8,11H2,1H3,(H2,23,26,27)(H,25,28,31);2H,1H2/t18-;16-;/m11./s1
InChIKeyFKIQOXMSVZEHIJ-AVKAUUGGSA-N
MW973.50 g/mol
LogP6.49
Rot. Bonds10

About 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride

4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride (PubChem CID 158058370) has the molecular formula C50H49ClN16O4 and a molecular weight of 973.50 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride
PubChem CID158058370
Molecular FormulaC50H49ClN16O4
Molecular Weight973.50 g/mol
Exact Mass972.38
IUPAC Name4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)C1.Cc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCNC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C25H24N8O2.C22H22N8O.C3H3ClO/c1-3-20(34)32-11-9-18(13-32)33-24-21(23(26)28-14-29-24)22(31-33)16-4-6-17(7-5-16)25(35)30-19-12-15(2)8-10-27-19;1-13-6-9-25-17(10-13)28-22(31)15-4-2-14(3-5-15)19-18-20(23)26-12-27-21(18)30(29-19)16-7-8-24-11-16;1-2-3(4)5/h3-8,10,12,14,18H,1,9,11,13H2,2H3,(H2,26,28,29)(H,27,30,35);2-6,9-10,12,16,24H,7-8,11H2,1H3,(H2,23,26,27)(H,25,28,31);2H,1H2/t18-;16-;/m11./s1
InChIKeyFKIQOXMSVZEHIJ-AVKAUUGGSA-N
XLogP6.49
TPSA272.63 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.50
LogP ≤ 56.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride?
The IUPAC name of 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride (CID 158058370) is 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride.
What is the SMILES notation for 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride?
The canonical SMILES for 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)C1.Cc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCNC4)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride?
The InChIKey is FKIQOXMSVZEHIJ-AVKAUUGGSA-N. The full InChI is InChI=1S/C25H24N8O2.C22H22N8O.C3H3ClO/c1-3-20(34)32-11-9-18(13-32)33-24-21(23(26)28-14-29-24)22(31-33)16-4-6-17(7-5-16)25(35)30-19-12-15(2)8-10-27-19;1-13-6-9-25-17(10-13)28-22(31)15-4-2-14(3-5-15)19-18-20(23)26-12-27-21(18)30(29-19)16-7-8-24-11-16;1-2-3(4)5/h3-8,10,12,14,18H,1,9,11,13H2,2H3,(H2,26,28,29)(H,27,30,35);2-6,9-10,12,16,24H,7-8,11H2,1H3,(H2,23,26,27)(H,25,28,31);2H,1H2/t18-;16-;/m11./s1.
What are the key properties of 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride?
4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride has a molecular weight of 973.50 g/mol, XLogP of 6.49, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride is sourced from PubChem (CID 158058370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).