(3S)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H24N6O3 — CID 122290131

About (3S)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 122290131) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is (3S)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 122290131
• Molecular Formula: C21H24N6O3
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.19
• IUPAC Name: (3S)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1cc(C)n(-c2cc(NCCNC(=O)[C@@H]3COc4ccccc4O3)nc(C)n2)n1
• InChI: InChI=1S/C21H24N6O3/c1-13-10-14(2)27(26-13)20-11-19(24-15(3)25-20)22-8-9-23-21(28)18-12-29-16-6-4-5-7-17(16)30-18/h4-7,10-11,18H,8-9,12H2,1-3H3,(H,23,28)(H,22,24,25)/t18-/m0/s1
• InChIKey: JSEREPVOBWAORV-SFHVURJKSA-N
• XLogP: 1.96
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 122290131) is (3S)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cc(C)n(-c2cc(NCCNC(=O)[C@@H]3COc4ccccc4O3)nc(C)n2)n1.

What is the InChIKey of (3S)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is JSEREPVOBWAORV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-13-10-14(2)27(26-13)20-11-19(24-15(3)25-20)22-8-9-23-21(28)18-12-29-16-6-4-5-7-17(16)30-18/h4-7,10-11,18H,8-9,12H2,1-3H3,(H,23,28)(H,22,24,25)/t18-/m0/s1.

What are the key properties of (3S)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 122290131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).