methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate

C34H29N7O3 — CID 170672770

About methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate

methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate (PubChem CID 170672770) has the molecular formula C34H29N7O3 and a molecular weight of 583.65 g/mol. Its IUPAC name is methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate
• PubChem CID: 170672770
• Molecular Formula: C34H29N7O3
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.23
• IUPAC Name: methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate
• SMILES: COC(=O)c1ccccc1-c1cccc2c1CN(c1cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c13)C2=O
• InChI: InChI=1S/C34H29N7O3/c1-19-16-36-34(37-29-15-20(2)40(3)39-29)38-30(19)26-17-35-31-23(26)12-8-14-28(31)41-18-27-22(11-7-13-24(27)32(41)42)21-9-5-6-10-25(21)33(43)44-4/h5-17,35H,18H2,1-4H3,(H,36,37,38,39)
• InChIKey: OQEJSMOHLZTKSH-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate?

The IUPAC name of methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate (CID 170672770) is methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate.

What is the SMILES notation for methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate?

The canonical SMILES for methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate is COC(=O)c1ccccc1-c1cccc2c1CN(c1cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c13)C2=O.

What is the InChIKey of methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate?

The InChIKey is OQEJSMOHLZTKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N7O3/c1-19-16-36-34(37-29-15-20(2)40(3)39-29)38-30(19)26-17-35-31-23(26)12-8-14-28(31)41-18-27-22(11-7-13-24(27)32(41)42)21-9-5-6-10-25(21)33(43)44-4/h5-17,35H,18H2,1-4H3,(H,36,37,38,39).

What are the key properties of methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate?

methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate has a molecular weight of 583.65 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate is sourced from PubChem (CID 170672770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).