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

C33H35N9O2 — CID 170672836

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]-1-methylpiperidine-4-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]-1-methylpiperidine-4-carboxamide (PubChem CID 170672836) has the molecular formula C33H35N9O2 and a molecular weight of 589.70 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]-1-methylpiperidine-4-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]-1-methylpiperidine-4-carboxamide
• PubChem CID: 170672836
• Molecular Formula: C33H35N9O2
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.29
• 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]-1-methylpiperidine-4-carboxamide
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)C5CCN(C)CC5)cccc4C3=O)cccc12
• InChI: InChI=1S/C33H35N9O2/c1-19-16-35-33(37-28-15-20(2)41(4)39-28)38-29(19)24-17-34-30-22(24)7-6-10-27(30)42-18-25-23(32(42)44)8-5-9-26(25)36-31(43)21-11-13-40(3)14-12-21/h5-10,15-17,21,34H,11-14,18H2,1-4H3,(H,36,43)(H,35,37,38,39)
• InChIKey: JUKOSVMTOWWYIZ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 124.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-1-methylpiperidine-4-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]-1-methylpiperidine-4-carboxamide (CID 170672836) 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]-1-methylpiperidine-4-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]-1-methylpiperidine-4-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]-1-methylpiperidine-4-carboxamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)C5CCN(C)CC5)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]-1-methylpiperidine-4-carboxamide?

The InChIKey is JUKOSVMTOWWYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N9O2/c1-19-16-35-33(37-28-15-20(2)41(4)39-28)38-29(19)24-17-34-30-22(24)7-6-10-27(30)42-18-25-23(32(42)44)8-5-9-26(25)36-31(43)21-11-13-40(3)14-12-21/h5-10,15-17,21,34H,11-14,18H2,1-4H3,(H,36,43)(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]-1-oxo-3H-isoindol-4-yl]-1-methylpiperidine-4-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]-1-methylpiperidine-4-carboxamide has a molecular weight of 589.70 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 170672836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).