N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide

C24H25N7O3S — CID 118623238

About N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide

N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (PubChem CID 118623238) has the molecular formula C24H25N7O3S and a molecular weight of 491.58 g/mol. Its IUPAC name is N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide.

Molecular Properties

• Compound Name: N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
• PubChem CID: 118623238
• Molecular Formula: C24H25N7O3S
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.17
• IUPAC Name: N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
• SMILES: CCC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5ncc(C)s5)cc4)c23)C1
• InChI: InChI=1S/C24H25N7O3S/c1-3-19(32)31-11-9-16(13-31)27-22-20-18(8-10-25-21(20)29-30-22)34-17-6-4-15(5-7-17)23(33)28-24-26-12-14(2)35-24/h4-8,10,12,16H,3,9,11,13H2,1-2H3,(H,26,28,33)(H2,25,27,29,30)/t16-/m1/s1
• InChIKey: UBBNVZNVLLCCIJ-MRXNPFEDSA-N
• XLogP: 4.19
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?

The IUPAC name of N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (CID 118623238) is N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide.

What is the SMILES notation for N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?

The canonical SMILES for N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is CCC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5ncc(C)s5)cc4)c23)C1.

What is the InChIKey of N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?

The InChIKey is UBBNVZNVLLCCIJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25N7O3S/c1-3-19(32)31-11-9-16(13-31)27-22-20-18(8-10-25-21(20)29-30-22)34-17-6-4-15(5-7-17)23(33)28-24-26-12-14(2)35-24/h4-8,10,12,16H,3,9,11,13H2,1-2H3,(H,26,28,33)(H2,25,27,29,30)/t16-/m1/s1.

What are the key properties of N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?

N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide has a molecular weight of 491.58 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is sourced from PubChem (CID 118623238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).