5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide

C₁₇H₁₆N₆O₂S₂ — CID 50943531

About 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide

5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide (PubChem CID 50943531) has the molecular formula C₁₇H₁₆N₆O₂S₂ and a molecular weight of 400.49 g/mol. Its IUPAC name is 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide
• PubChem CID: 50943531
• Molecular Formula: C₁₇H₁₆N₆O₂S₂
• Molecular Weight: 400.49 g/mol
• Exact Mass: 400.08
• IUPAC Name: 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide
• SMILES: C#Cc1cnc(-c2ccc(S(=O)(=O)NC)s2)nc1Nc1cc(C2CC2)[nH]n1
• InChI: InChI=1S/C17H16N6O2S2/c1-3-10-9-19-17(13-6-7-15(26-13)27(24,25)18-2)21-16(10)20-14-8-12(22-23-14)11-4-5-11/h1,6-9,11,18H,4-5H2,2H3,(H2,19,20,21,22,23)
• InChIKey: OXAPAKHYIZSZGW-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.49
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide?

The IUPAC name of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide (CID 50943531) is 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide.

What is the SMILES notation for 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide?

The canonical SMILES for 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide is C#Cc1cnc(-c2ccc(S(=O)(=O)NC)s2)nc1Nc1cc(C2CC2)[nH]n1.

What is the InChIKey of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide?

The InChIKey is OXAPAKHYIZSZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S2/c1-3-10-9-19-17(13-6-7-15(26-13)27(24,25)18-2)21-16(10)20-14-8-12(22-23-14)11-4-5-11/h1,6-9,11,18H,4-5H2,2H3,(H2,19,20,21,22,23).

What are the key properties of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide?

5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide has a molecular weight of 400.49 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 50943531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50943531 — identifiers, structure, computed properties (public domain)

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