N-(4,5-dimethyl-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

C26H27N7O3S — CID 118623316

About N-(4,5-dimethyl-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-(4,5-dimethyl-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 118623316) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is N-(4,5-dimethyl-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-(4,5-dimethyl-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: 118623316
• Molecular Formula: C26H27N7O3S
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.19
• IUPAC Name: N-(4,5-dimethyl-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)c(C)s5)cc4)c23)C1
• InChI: InChI=1S/C26H27N7O3S/c1-4-21(34)33-13-5-6-18(14-33)29-24-22-20(11-12-27-23(22)31-32-24)36-19-9-7-17(8-10-19)25(35)30-26-28-15(2)16(3)37-26/h4,7-12,18H,1,5-6,13-14H2,2-3H3,(H,28,30,35)(H2,27,29,31,32)/t18-/m1/s1
• InChIKey: LSDCLPCYSPQBEC-GOSISDBHSA-N
• XLogP: 4.66
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	4.66
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-(4,5-dimethyl-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-(4,5-dimethyl-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 118623316) is N-(4,5-dimethyl-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-(4,5-dimethyl-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-(4,5-dimethyl-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)c(C)s5)cc4)c23)C1.

What is the InChIKey of N-(4,5-dimethyl-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 LSDCLPCYSPQBEC-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-4-21(34)33-13-5-6-18(14-33)29-24-22-20(11-12-27-23(22)31-32-24)36-19-9-7-17(8-10-19)25(35)30-26-28-15(2)16(3)37-26/h4,7-12,18H,1,5-6,13-14H2,2-3H3,(H,28,30,35)(H2,27,29,31,32)/t18-/m1/s1.

What are the key properties of N-(4,5-dimethyl-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-(4,5-dimethyl-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 517.62 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-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 118623316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).