4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide

C31H32N6O4 — CID 158274327

About 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide

4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide (PubChem CID 158274327) has the molecular formula C31H32N6O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide
• PubChem CID: 158274327
• Molecular Formula: C31H32N6O4
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.25
• IUPAC Name: 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide
• SMILES: COc1ccc(Cn2nc(NC3CCCCC3)c3c(Oc4ccc(C(=O)Nc5cc(C)on5)cc4)ccnc32)cc1
• InChI: InChI=1S/C31H32N6O4/c1-20-18-27(36-41-20)34-31(38)22-10-14-25(15-11-22)40-26-16-17-32-30-28(26)29(33-23-6-4-3-5-7-23)35-37(30)19-21-8-12-24(39-2)13-9-21/h8-18,23H,3-7,19H2,1-2H3,(H,33,35)(H,34,36,38)
• InChIKey: NXKZVMJFAANMEQ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 116.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide?

The IUPAC name of 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide (CID 158274327) is 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide.

What is the SMILES notation for 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide?

The canonical SMILES for 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide is COc1ccc(Cn2nc(NC3CCCCC3)c3c(Oc4ccc(C(=O)Nc5cc(C)on5)cc4)ccnc32)cc1.

What is the InChIKey of 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide?

The InChIKey is NXKZVMJFAANMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O4/c1-20-18-27(36-41-20)34-31(38)22-10-14-25(15-11-22)40-26-16-17-32-30-28(26)29(33-23-6-4-3-5-7-23)35-37(30)19-21-8-12-24(39-2)13-9-21/h8-18,23H,3-7,19H2,1-2H3,(H,33,35)(H,34,36,38).

What are the key properties of 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide?

4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide has a molecular weight of 552.64 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 158274327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).