4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one

C32H28N8O — CID 170672825

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

4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (PubChem CID 170672825) has the molecular formula C32H28N8O and a molecular weight of 540.63 g/mol. Its IUPAC name is 4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
• PubChem CID: 170672825
• Molecular Formula: C32H28N8O
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.24
• IUPAC Name: 4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(N)cc4)C3=O)cccc12
• InChI: InChI=1S/C32H28N8O/c1-18-15-35-32(36-28-14-19(2)39(3)38-28)37-29(18)25-16-34-30-23(25)7-5-9-27(30)40-17-26-22(6-4-8-24(26)31(40)41)20-10-12-21(33)13-11-20/h4-16,34H,17,33H2,1-3H3,(H,35,36,37,38)
• InChIKey: CJQIWPACMDVFEG-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 117.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (CID 170672825) is 4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one.

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

The canonical SMILES for 4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(N)cc4)C3=O)cccc12.

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

The InChIKey is CJQIWPACMDVFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O/c1-18-15-35-32(36-28-14-19(2)39(3)38-28)37-29(18)25-16-34-30-23(25)7-5-9-27(30)40-17-26-22(6-4-8-24(26)31(40)41)20-10-12-21(33)13-11-20/h4-16,34H,17,33H2,1-3H3,(H,35,36,37,38).

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

4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one has a molecular weight of 540.63 g/mol, XLogP of 6.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 170672825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).