4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide

C23H22N8O2S — CID 118696678

IUPAC4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(C(=O)Nc4nccs4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H22N8O2S/c1-2-17(32)30-10-3-4-16(12-30)31-21-18(20(24)26-13-27-21)19(29-31)14-5-7-15(8-6-14)22(33)28-23-25-9-11-34-23/h2,5-9,11,13,16H,1,3-4,10,12H2,(H2,24,26,27)(H,25,28,33)
InChIKeyHWSFWGQVMUPEDG-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.13
Rot. Bonds5

About 4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide

4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 118696678) has the molecular formula C23H22N8O2S and a molecular weight of 474.55 g/mol. Its IUPAC name is 4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID118696678
Molecular FormulaC23H22N8O2S
Molecular Weight474.55 g/mol
Exact Mass474.16
IUPAC Name4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(C(=O)Nc4nccs4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H22N8O2S/c1-2-17(32)30-10-3-4-16(12-30)31-21-18(20(24)26-13-27-21)19(29-31)14-5-7-15(8-6-14)22(33)28-23-25-9-11-34-23/h2,5-9,11,13,16H,1,3-4,10,12H2,(H2,24,26,27)(H,25,28,33)
InChIKeyHWSFWGQVMUPEDG-UHFFFAOYSA-N
XLogP3.13
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide (CID 118696678) is 4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(C(=O)Nc4nccs4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is HWSFWGQVMUPEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2S/c1-2-17(32)30-10-3-4-16(12-30)31-21-18(20(24)26-13-27-21)19(29-31)14-5-7-15(8-6-14)22(33)28-23-25-9-11-34-23/h2,5-9,11,13,16H,1,3-4,10,12H2,(H2,24,26,27)(H,25,28,33).
What are the key properties of 4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide?
4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 474.55 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 118696678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).