4-[[3-[[(3R)-1-(3-methyloxolane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide

C30H33N7O4 — CID 118623337

About 4-[[3-[[(3R)-1-(3-methyloxolane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide

4-[[3-[[(3R)-1-(3-methyloxolane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 118623337) has the molecular formula C30H33N7O4 and a molecular weight of 555.64 g/mol. Its IUPAC name is 4-[[3-[[(3R)-1-(3-methyloxolane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[[3-[[(3R)-1-(3-methyloxolane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide
• PubChem CID: 118623337
• Molecular Formula: C30H33N7O4
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.26
• IUPAC Name: 4-[[3-[[(3R)-1-(3-methyloxolane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide
• SMILES: Cc1ccnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCN(C(=O)C6(C)CCOC6)C5)c34)cc2)c1
• InChI: InChI=1S/C30H33N7O4/c1-19-9-12-31-24(16-19)34-28(38)20-5-7-22(8-6-20)41-23-10-13-32-26-25(23)27(36-35-26)33-21-4-3-14-37(17-21)29(39)30(2)11-15-40-18-30/h5-10,12-13,16,21H,3-4,11,14-15,17-18H2,1-2H3,(H,31,34,38)(H2,32,33,35,36)/t21-,30?/m1/s1
• InChIKey: SIEKIMHVJUNFMZ-BPADPFCFSA-N
• XLogP: 4.54
• TPSA: 134.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[[(3R)-1-(3-methyloxolane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide (CID 118623337) is 4-[[3-[[(3R)-1-(3-methyloxolane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide.

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

The canonical SMILES for 4-[[3-[[(3R)-1-(3-methyloxolane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide is Cc1ccnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCN(C(=O)C6(C)CCOC6)C5)c34)cc2)c1.

What is the InChIKey of 4-[[3-[[(3R)-1-(3-methyloxolane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide?

The InChIKey is SIEKIMHVJUNFMZ-BPADPFCFSA-N. The full InChI is InChI=1S/C30H33N7O4/c1-19-9-12-31-24(16-19)34-28(38)20-5-7-22(8-6-20)41-23-10-13-32-26-25(23)27(36-35-26)33-21-4-3-14-37(17-21)29(39)30(2)11-15-40-18-30/h5-10,12-13,16,21H,3-4,11,14-15,17-18H2,1-2H3,(H,31,34,38)(H2,32,33,35,36)/t21-,30?/m1/s1.

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

4-[[3-[[(3R)-1-(3-methyloxolane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 555.64 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[(3R)-1-(3-methyloxolane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 118623337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).