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

C₃₃H₃₄N₈O₂ — CID 170673251

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

N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-oxo-1H-isoindol-4-yl]cyclohexanecarboxamide (PubChem CID 170673251) has the molecular formula C₃₃H₃₄N₈O₂ and a molecular weight of 574.69 g/mol. Its IUPAC name is N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-oxo-1H-isoindol-4-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-oxo-1H-isoindol-4-yl]cyclohexanecarboxamide
• PubChem CID: 170673251
• Molecular Formula: C₃₃H₃₄N₈O₂
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.28
• IUPAC Name: N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-oxo-1H-isoindol-4-yl]cyclohexanecarboxamide
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4cccc(NC(=O)C5CCCCC5)c4C3=O)cccc12
• InChI: InChI=1S/C33H34N8O2/c1-19-16-35-33(37-27-15-20(2)40(3)39-27)38-29(19)24-17-34-30-23(24)12-8-14-26(30)41-18-22-11-7-13-25(28(22)32(41)43)36-31(42)21-9-5-4-6-10-21/h7-8,11-17,21,34H,4-6,9-10,18H2,1-3H3,(H,36,42)(H,35,37,38,39)
• InChIKey: AWEBBCLMAPNOBF-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 120.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-oxo-1H-isoindol-4-yl]cyclohexanecarboxamide (CID 170673251) is N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-oxo-1H-isoindol-4-yl]cyclohexanecarboxamide.

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

The canonical SMILES for N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-oxo-1H-isoindol-4-yl]cyclohexanecarboxamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4cccc(NC(=O)C5CCCCC5)c4C3=O)cccc12.

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

The InChIKey is AWEBBCLMAPNOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O2/c1-19-16-35-33(37-27-15-20(2)40(3)39-27)38-29(19)24-17-34-30-23(24)12-8-14-26(30)41-18-22-11-7-13-25(28(22)32(41)43)36-31(42)21-9-5-4-6-10-21/h7-8,11-17,21,34H,4-6,9-10,18H2,1-3H3,(H,36,42)(H,35,37,38,39).

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

N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-oxo-1H-isoindol-4-yl]cyclohexanecarboxamide has a molecular weight of 574.69 g/mol, XLogP of 6.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-oxo-1H-isoindol-4-yl]cyclohexanecarboxamide is sourced from PubChem (CID 170673251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170673251 — identifiers, structure, computed properties (public domain)

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