4-[3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-4-methyl-2H-1,3-thiazol-2-yl]pentanoic acid

C23H21ClFN7O2S2 — CID 175086294

About 4-[3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-4-methyl-2H-1,3-thiazol-2-yl]pentanoic acid

4-[3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-4-methyl-2H-1,3-thiazol-2-yl]pentanoic acid (PubChem CID 175086294) has the molecular formula C23H21ClFN7O2S2 and a molecular weight of 546.05 g/mol. Its IUPAC name is 4-[3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-4-methyl-2H-1,3-thiazol-2-yl]pentanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-4-methyl-2H-1,3-thiazol-2-yl]pentanoic acid
• PubChem CID: 175086294
• Molecular Formula: C23H21ClFN7O2S2
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.09
• IUPAC Name: 4-[3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-4-methyl-2H-1,3-thiazol-2-yl]pentanoic acid
• SMILES: CC1=CSC(C(C)CCC(=O)O)N1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(-c2cccs2)c1F
• InChI: InChI=1S/C23H21ClFN7O2S2/c1-11(5-6-16(33)34)23-32(12(2)10-36-23)31-21-17(25)19(15-4-3-7-35-15)27-22(28-21)18-14-8-13(24)9-26-20(14)30-29-18/h3-4,7-11,23H,5-6H2,1-2H3,(H,33,34)(H,26,29,30)(H,27,28,31)
• InChIKey: QWCUBPSMOIPSQK-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-4-methyl-2H-1,3-thiazol-2-yl]pentanoic acid?

The IUPAC name of 4-[3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-4-methyl-2H-1,3-thiazol-2-yl]pentanoic acid (CID 175086294) is 4-[3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-4-methyl-2H-1,3-thiazol-2-yl]pentanoic acid.

What is the SMILES notation for 4-[3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-4-methyl-2H-1,3-thiazol-2-yl]pentanoic acid?

The canonical SMILES for 4-[3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-4-methyl-2H-1,3-thiazol-2-yl]pentanoic acid is CC1=CSC(C(C)CCC(=O)O)N1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(-c2cccs2)c1F.

What is the InChIKey of 4-[3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-4-methyl-2H-1,3-thiazol-2-yl]pentanoic acid?

The InChIKey is QWCUBPSMOIPSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN7O2S2/c1-11(5-6-16(33)34)23-32(12(2)10-36-23)31-21-17(25)19(15-4-3-7-35-15)27-22(28-21)18-14-8-13(24)9-26-20(14)30-29-18/h3-4,7-11,23H,5-6H2,1-2H3,(H,33,34)(H,26,29,30)(H,27,28,31).

What are the key properties of 4-[3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-4-methyl-2H-1,3-thiazol-2-yl]pentanoic acid?

4-[3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-4-methyl-2H-1,3-thiazol-2-yl]pentanoic acid has a molecular weight of 546.05 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-4-methyl-2H-1,3-thiazol-2-yl]pentanoic acid is sourced from PubChem (CID 175086294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).