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

C31H26N8O2 — CID 170672964

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxy-4-pyridinyl)-3H-isoindol-1-one (PubChem CID 170672964) has the molecular formula C31H26N8O2 and a molecular weight of 542.60 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxy-4-pyridinyl)-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]-4-(2-hydroxy-4-pyridinyl)-3H-isoindol-1-one
• PubChem CID: 170672964
• Molecular Formula: C31H26N8O2
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.22
• IUPAC Name: 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxy-4-pyridinyl)-3H-isoindol-1-one
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccnc(O)c4)C3=O)cccc12
• InChI: InChI=1S/C31H26N8O2/c1-17-14-34-31(35-26-12-18(2)38(3)37-26)36-28(17)23-15-33-29-21(23)7-5-9-25(29)39-16-24-20(6-4-8-22(24)30(39)41)19-10-11-32-27(40)13-19/h4-15,33H,16H2,1-3H3,(H,32,40)(H,34,35,36,37)
• InChIKey: GFCMJBIARCEGSC-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 124.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-4-(2-hydroxy-4-pyridinyl)-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]-4-(2-hydroxy-4-pyridinyl)-3H-isoindol-1-one (CID 170672964) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxy-4-pyridinyl)-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]-4-(2-hydroxy-4-pyridinyl)-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]-4-(2-hydroxy-4-pyridinyl)-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccnc(O)c4)C3=O)cccc12.

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

The InChIKey is GFCMJBIARCEGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N8O2/c1-17-14-34-31(35-26-12-18(2)38(3)37-26)36-28(17)23-15-33-29-21(23)7-5-9-25(29)39-16-24-20(6-4-8-22(24)30(39)41)19-10-11-32-27(40)13-19/h4-15,33H,16H2,1-3H3,(H,32,40)(H,34,35,36,37).

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxy-4-pyridinyl)-3H-isoindol-1-one has a molecular weight of 542.60 g/mol, XLogP of 5.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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]-4-(2-hydroxy-4-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 170672964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).