4-[[3-[[1-(4-methyloxane-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-methyl-2-pyridinyl)benzamide

C31H35N7O4 — CID 118624499

About 4-[[3-[[1-(4-methyloxane-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-methyl-2-pyridinyl)benzamide

4-[[3-[[1-(4-methyloxane-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-methyl-2-pyridinyl)benzamide (PubChem CID 118624499) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is 4-[[3-[[1-(4-methyloxane-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-methyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[[3-[[1-(4-methyloxane-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-methyl-2-pyridinyl)benzamide
• PubChem CID: 118624499
• Molecular Formula: C31H35N7O4
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.28
• IUPAC Name: 4-[[3-[[1-(4-methyloxane-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-methyl-2-pyridinyl)benzamide
• SMILES: Cc1cccc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(NC5CCCN(C(=O)C6(C)CCOCC6)C5)c34)cc2)n1
• InChI: InChI=1S/C31H35N7O4/c1-20-5-3-7-25(33-20)35-29(39)21-8-10-23(11-9-21)42-24-12-15-32-27-26(24)28(37-36-27)34-22-6-4-16-38(19-22)30(40)31(2)13-17-41-18-14-31/h3,5,7-12,15,22H,4,6,13-14,16-19H2,1-2H3,(H,33,35,39)(H2,32,34,36,37)
• InChIKey: CSPANMLIMMWQPL-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 134.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[1-(4-methyloxane-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-methyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[[3-[[1-(4-methyloxane-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-methyl-2-pyridinyl)benzamide (CID 118624499) is 4-[[3-[[1-(4-methyloxane-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-methyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[[3-[[1-(4-methyloxane-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-methyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[[3-[[1-(4-methyloxane-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-methyl-2-pyridinyl)benzamide is Cc1cccc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(NC5CCCN(C(=O)C6(C)CCOCC6)C5)c34)cc2)n1.

What is the InChIKey of 4-[[3-[[1-(4-methyloxane-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-methyl-2-pyridinyl)benzamide?

The InChIKey is CSPANMLIMMWQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-20-5-3-7-25(33-20)35-29(39)21-8-10-23(11-9-21)42-24-12-15-32-27-26(24)28(37-36-27)34-22-6-4-16-38(19-22)30(40)31(2)13-17-41-18-14-31/h3,5,7-12,15,22H,4,6,13-14,16-19H2,1-2H3,(H,33,35,39)(H2,32,34,36,37).

What are the key properties of 4-[[3-[[1-(4-methyloxane-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-methyl-2-pyridinyl)benzamide?

4-[[3-[[1-(4-methyloxane-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-methyl-2-pyridinyl)benzamide has a molecular weight of 569.67 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[1-(4-methyloxane-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(6-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 118624499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).