4-[[3-[[(3R)-1-(2-cyclobutylacetyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-oxo-1H-pyrimidin-2-yl)benzamide

C27H28N8O4 — CID 126624804

About 4-[[3-[[(3R)-1-(2-cyclobutylacetyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-oxo-1H-pyrimidin-2-yl)benzamide

4-[[3-[[(3R)-1-(2-cyclobutylacetyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-oxo-1H-pyrimidin-2-yl)benzamide (PubChem CID 126624804) has the molecular formula C27H28N8O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is 4-[[3-[[(3R)-1-(2-cyclobutylacetyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-oxo-1H-pyrimidin-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[3-[[(3R)-1-(2-cyclobutylacetyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-oxo-1H-pyrimidin-2-yl)benzamide
• PubChem CID: 126624804
• Molecular Formula: C27H28N8O4
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.22
• IUPAC Name: 4-[[3-[[(3R)-1-(2-cyclobutylacetyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-oxo-1H-pyrimidin-2-yl)benzamide
• SMILES: O=C(Nc1nccc(=O)[nH]1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)CC5CCC5)C4)c23)cc1
• InChI: InChI=1S/C27H28N8O4/c36-21-9-12-29-27(31-21)32-26(38)17-4-6-19(7-5-17)39-20-8-11-28-24-23(20)25(34-33-24)30-18-10-13-35(15-18)22(37)14-16-2-1-3-16/h4-9,11-12,16,18H,1-3,10,13-15H2,(H2,28,30,33,34)(H2,29,31,32,36,38)/t18-/m1/s1
• InChIKey: QRZWEQGVFSOBPI-GOSISDBHSA-N
• XLogP: 3.29
• TPSA: 157.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(3R)-1-(2-cyclobutylacetyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-oxo-1H-pyrimidin-2-yl)benzamide?

The IUPAC name of 4-[[3-[[(3R)-1-(2-cyclobutylacetyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-oxo-1H-pyrimidin-2-yl)benzamide (CID 126624804) is 4-[[3-[[(3R)-1-(2-cyclobutylacetyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-oxo-1H-pyrimidin-2-yl)benzamide.

What is the SMILES notation for 4-[[3-[[(3R)-1-(2-cyclobutylacetyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-oxo-1H-pyrimidin-2-yl)benzamide?

The canonical SMILES for 4-[[3-[[(3R)-1-(2-cyclobutylacetyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-oxo-1H-pyrimidin-2-yl)benzamide is O=C(Nc1nccc(=O)[nH]1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)CC5CCC5)C4)c23)cc1.

What is the InChIKey of 4-[[3-[[(3R)-1-(2-cyclobutylacetyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-oxo-1H-pyrimidin-2-yl)benzamide?

The InChIKey is QRZWEQGVFSOBPI-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28N8O4/c36-21-9-12-29-27(31-21)32-26(38)17-4-6-19(7-5-17)39-20-8-11-28-24-23(20)25(34-33-24)30-18-10-13-35(15-18)22(37)14-16-2-1-3-16/h4-9,11-12,16,18H,1-3,10,13-15H2,(H2,28,30,33,34)(H2,29,31,32,36,38)/t18-/m1/s1.

What are the key properties of 4-[[3-[[(3R)-1-(2-cyclobutylacetyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-oxo-1H-pyrimidin-2-yl)benzamide?

4-[[3-[[(3R)-1-(2-cyclobutylacetyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-oxo-1H-pyrimidin-2-yl)benzamide has a molecular weight of 528.57 g/mol, XLogP of 3.29, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[(3R)-1-(2-cyclobutylacetyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-oxo-1H-pyrimidin-2-yl)benzamide is sourced from PubChem (CID 126624804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).