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

C31H28N8O2 — CID 170673079

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

4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (PubChem CID 170673079) has the molecular formula C31H28N8O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
• PubChem CID: 170673079
• Molecular Formula: C31H28N8O2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.23
• IUPAC Name: 4-(3,5-dimethyl-1,2-oxazol-4-yl)-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-c4c(C)noc4C)C3=O)cccc12
• InChI: InChI=1S/C31H28N8O2/c1-16-13-33-31(34-26-12-17(2)38(5)36-26)35-28(16)23-14-32-29-21(23)9-7-11-25(29)39-15-24-20(8-6-10-22(24)30(39)40)27-18(3)37-41-19(27)4/h6-14,32H,15H2,1-5H3,(H,33,34,35,36)
• InChIKey: ZNZUJPAOSAGFNC-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 117.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (CID 170673079) is 4-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-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-c4c(C)noc4C)C3=O)cccc12.

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

The InChIKey is ZNZUJPAOSAGFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O2/c1-16-13-33-31(34-26-12-17(2)38(5)36-26)35-28(16)23-14-32-29-21(23)9-7-11-25(29)39-15-24-20(8-6-10-22(24)30(39)40)27-18(3)37-41-19(27)4/h6-14,32H,15H2,1-5H3,(H,33,34,35,36).

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

4-(3,5-dimethyl-1,2-oxazol-4-yl)-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 544.62 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethyl-1,2-oxazol-4-yl)-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 170673079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).