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

C29H25N9O — CID 170673057

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(1H-pyrazol-4-yl)-3H-isoindol-1-one (PubChem CID 170673057) has the molecular formula C29H25N9O and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(1H-pyrazol-4-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(1H-pyrazol-4-yl)-3H-isoindol-1-one
• PubChem CID: 170673057
• Molecular Formula: C29H25N9O
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.22
• IUPAC Name: 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(1H-pyrazol-4-yl)-3H-isoindol-1-one
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4cccc(-c5cn[nH]c5)c4C3=O)cccc12
• InChI: InChI=1S/C29H25N9O/c1-16-11-31-29(34-24-10-17(2)37(3)36-24)35-26(16)22-14-30-27-21(22)8-5-9-23(27)38-15-18-6-4-7-20(25(18)28(38)39)19-12-32-33-13-19/h4-14,30H,15H2,1-3H3,(H,32,33)(H,31,34,35,36)
• InChIKey: CRIHONKWPSCHHL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 120.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(1H-pyrazol-4-yl)-3H-isoindol-1-one (CID 170673057) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(1H-pyrazol-4-yl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(1H-pyrazol-4-yl)-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4cccc(-c5cn[nH]c5)c4C3=O)cccc12.

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

The InChIKey is CRIHONKWPSCHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N9O/c1-16-11-31-29(34-24-10-17(2)37(3)36-24)35-26(16)22-14-30-27-21(22)8-5-9-23(27)38-15-18-6-4-7-20(25(18)28(38)39)19-12-32-33-13-19/h4-14,30H,15H2,1-3H3,(H,32,33)(H,31,34,35,36).

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(1H-pyrazol-4-yl)-3H-isoindol-1-one has a molecular weight of 515.58 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(1H-pyrazol-4-yl)-3H-isoindol-1-one is sourced from PubChem (CID 170673057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).