N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-but-2-ynoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide

C29H25N7O3S — CID 118623790

About N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-but-2-ynoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide

N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-but-2-ynoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (PubChem CID 118623790) has the molecular formula C29H25N7O3S and a molecular weight of 551.63 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-but-2-ynoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-but-2-ynoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
• PubChem CID: 118623790
• Molecular Formula: C29H25N7O3S
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.17
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-but-2-ynoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
• SMILES: CC#CC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1
• InChI: InChI=1S/C29H25N7O3S/c1-2-6-24(37)36-16-5-7-19(17-36)31-27-25-22(14-15-30-26(25)34-35-27)39-20-12-10-18(11-13-20)28(38)33-29-32-21-8-3-4-9-23(21)40-29/h3-4,8-15,19H,5,7,16-17H2,1H3,(H,32,33,38)(H2,30,31,34,35)/t19-/m1/s1
• InChIKey: XMFSWIGXHAUGPH-LJQANCHMSA-N
• XLogP: 5.04
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-but-2-ynoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-but-2-ynoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (CID 118623790) is N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-but-2-ynoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-but-2-ynoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-but-2-ynoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is CC#CC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-but-2-ynoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?

The InChIKey is XMFSWIGXHAUGPH-LJQANCHMSA-N. The full InChI is InChI=1S/C29H25N7O3S/c1-2-6-24(37)36-16-5-7-19(17-36)31-27-25-22(14-15-30-26(25)34-35-27)39-20-12-10-18(11-13-20)28(38)33-29-32-21-8-3-4-9-23(21)40-29/h3-4,8-15,19H,5,7,16-17H2,1H3,(H,32,33,38)(H2,30,31,34,35)/t19-/m1/s1.

What are the key properties of N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-but-2-ynoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?

N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-but-2-ynoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide has a molecular weight of 551.63 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-but-2-ynoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is sourced from PubChem (CID 118623790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).