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

C32H32N8O3 — CID 170672880

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]oxane-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]oxane-4-carboxamide (PubChem CID 170672880) has the molecular formula C32H32N8O3 and a molecular weight of 576.66 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]oxane-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]oxane-4-carboxamide
• PubChem CID: 170672880
• Molecular Formula: C32H32N8O3
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.26
• 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]oxane-4-carboxamide
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)C5CCOCC5)cccc4C3=O)cccc12
• InChI: InChI=1S/C32H32N8O3/c1-18-15-34-32(36-27-14-19(2)39(3)38-27)37-28(18)23-16-33-29-21(23)6-5-9-26(29)40-17-24-22(31(40)42)7-4-8-25(24)35-30(41)20-10-12-43-13-11-20/h4-9,14-16,20,33H,10-13,17H2,1-3H3,(H,35,41)(H,34,36,37,38)
• InChIKey: FTRUBCGQDYWSRU-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 130.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	5.24
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]oxane-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]oxane-4-carboxamide (CID 170672880) 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]oxane-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]oxane-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]oxane-4-carboxamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)C5CCOCC5)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]oxane-4-carboxamide?

The InChIKey is FTRUBCGQDYWSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O3/c1-18-15-34-32(36-27-14-19(2)39(3)38-27)37-28(18)23-16-33-29-21(23)6-5-9-26(29)40-17-24-22(31(40)42)7-4-8-25(24)35-30(41)20-10-12-43-13-11-20/h4-9,14-16,20,33H,10-13,17H2,1-3H3,(H,35,41)(H,34,36,37,38).

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]oxane-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]oxane-4-carboxamide has a molecular weight of 576.66 g/mol, XLogP of 5.24, 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]oxane-4-carboxamide is sourced from PubChem (CID 170672880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).