4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide

C30H26N8O2 — CID 158394754

About 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide

4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 158394754) has the molecular formula C30H26N8O2 and a molecular weight of 530.59 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
• PubChem CID: 158394754
• Molecular Formula: C30H26N8O2
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.22
• IUPAC Name: 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
• SMILES: Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccncc4)nc4c3cnn4C)c2)cc(-n2cnc(C)c2)c1
• InChI: InChI=1S/C30H26N8O2/c1-18-11-23(14-24(12-18)38-16-20(3)32-17-38)34-29(39)22-6-5-19(2)26(13-22)40-30-25-15-33-37(4)28(25)35-27(36-30)21-7-9-31-10-8-21/h5-17H,1-4H3,(H,34,39)
• InChIKey: GXKFGEFKVHECCF-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 112.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?

The IUPAC name of 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide (CID 158394754) is 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide.

What is the SMILES notation for 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?

The canonical SMILES for 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide is Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccncc4)nc4c3cnn4C)c2)cc(-n2cnc(C)c2)c1.

What is the InChIKey of 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?

The InChIKey is GXKFGEFKVHECCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N8O2/c1-18-11-23(14-24(12-18)38-16-20(3)32-17-38)34-29(39)22-6-5-19(2)26(13-22)40-30-25-15-33-37(4)28(25)35-27(36-30)21-7-9-31-10-8-21/h5-17H,1-4H3,(H,34,39).

What are the key properties of 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?

4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 530.59 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 158394754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).