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

C34H36N8O2 — CID 170672771

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

N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-methylcyclohexane-1-carboxamide (PubChem CID 170672771) has the molecular formula C34H36N8O2 and a molecular weight of 588.72 g/mol. Its IUPAC name is N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-methylcyclohexane-1-carboxamide
• PubChem CID: 170672771
• Molecular Formula: C34H36N8O2
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.30
• IUPAC Name: N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-methylcyclohexane-1-carboxamide
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)C5CCCC(C)C5)cccc4C3=O)cccc12
• InChI: InChI=1S/C34H36N8O2/c1-19-8-5-9-22(14-19)32(43)37-27-12-6-11-24-26(27)18-42(33(24)44)28-13-7-10-23-25(17-35-31(23)28)30-20(2)16-36-34(39-30)38-29-15-21(3)41(4)40-29/h6-7,10-13,15-17,19,22,35H,5,8-9,14,18H2,1-4H3,(H,37,43)(H,36,38,39,40)
• InChIKey: WALQADJTNURLQB-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 120.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	6.64
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]-1-oxo-3H-isoindol-4-yl]-3-methylcyclohexane-1-carboxamide?

The IUPAC name of N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-methylcyclohexane-1-carboxamide (CID 170672771) is N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-methylcyclohexane-1-carboxamide.

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

The canonical SMILES for N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-methylcyclohexane-1-carboxamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)C5CCCC(C)C5)cccc4C3=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]-1-oxo-3H-isoindol-4-yl]-3-methylcyclohexane-1-carboxamide?

The InChIKey is WALQADJTNURLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O2/c1-19-8-5-9-22(14-19)32(43)37-27-12-6-11-24-26(27)18-42(33(24)44)28-13-7-10-23-25(17-35-31(23)28)30-20(2)16-36-34(39-30)38-29-15-21(3)41(4)40-29/h6-7,10-13,15-17,19,22,35H,5,8-9,14,18H2,1-4H3,(H,37,43)(H,36,38,39,40).

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

N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-methylcyclohexane-1-carboxamide has a molecular weight of 588.72 g/mol, XLogP of 6.64, 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]-1-oxo-3H-isoindol-4-yl]-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 170672771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).