3-[[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide

C31H34N6O3 — CID 118623827

About 3-[[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide

3-[[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide (PubChem CID 118623827) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 3-[[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
• PubChem CID: 118623827
• Molecular Formula: C31H34N6O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.27
• IUPAC Name: 3-[[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
• SMILES: Cc1cc(NC(=O)c2cccc(Oc3ccnc4[nH]nc(NC5CCN(C(=O)C6CC6)C5)c34)c2)ccc1C(C)C
• InChI: InChI=1S/C31H34N6O3/c1-18(2)25-10-9-22(15-19(25)3)34-30(38)21-5-4-6-24(16-21)40-26-11-13-32-28-27(26)29(36-35-28)33-23-12-14-37(17-23)31(39)20-7-8-20/h4-6,9-11,13,15-16,18,20,23H,7-8,12,14,17H2,1-3H3,(H,34,38)(H2,32,33,35,36)
• InChIKey: PCDODQIXCIJDEY-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide?

The IUPAC name of 3-[[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide (CID 118623827) is 3-[[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide.

What is the SMILES notation for 3-[[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide?

The canonical SMILES for 3-[[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide is Cc1cc(NC(=O)c2cccc(Oc3ccnc4[nH]nc(NC5CCN(C(=O)C6CC6)C5)c34)c2)ccc1C(C)C.

What is the InChIKey of 3-[[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide?

The InChIKey is PCDODQIXCIJDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-18(2)25-10-9-22(15-19(25)3)34-30(38)21-5-4-6-24(16-21)40-26-11-13-32-28-27(26)29(36-35-28)33-23-12-14-37(17-23)31(39)20-7-8-20/h4-6,9-11,13,15-16,18,20,23H,7-8,12,14,17H2,1-3H3,(H,34,38)(H2,32,33,35,36).

What are the key properties of 3-[[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide?

3-[[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide has a molecular weight of 538.65 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 118623827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).