N-(4-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide

C25H25N7O3S — CID 118623671

About N-(4-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide

N-(4-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (PubChem CID 118623671) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide.

Molecular Properties

• Compound Name: N-(4-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
• PubChem CID: 118623671
• Molecular Formula: C25H25N7O3S
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.17
• IUPAC Name: N-(4-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
• SMILES: C=CC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc(C)cs5)cc4)c23)C1
• InChI: InChI=1S/C25H25N7O3S/c1-3-20(33)32-12-4-5-17(13-32)28-23-21-19(10-11-26-22(21)30-31-23)35-18-8-6-16(7-9-18)24(34)29-25-27-15(2)14-36-25/h3,6-11,14,17H,1,4-5,12-13H2,2H3,(H,27,29,34)(H2,26,28,30,31)/t17-/m1/s1
• InChIKey: TWOAUOJRUJBTJV-QGZVFWFLSA-N
• XLogP: 4.36
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?

The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (CID 118623671) is N-(4-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide.

What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?

The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is C=CC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc(C)cs5)cc4)c23)C1.

What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?

The InChIKey is TWOAUOJRUJBTJV-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-3-20(33)32-12-4-5-17(13-32)28-23-21-19(10-11-26-22(21)30-31-23)35-18-8-6-16(7-9-18)24(34)29-25-27-15(2)14-36-25/h3,6-11,14,17H,1,4-5,12-13H2,2H3,(H,27,29,34)(H2,26,28,30,31)/t17-/m1/s1.

What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?

N-(4-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide has a molecular weight of 503.59 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is sourced from PubChem (CID 118623671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).