N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide

C₂₀H₂₁N₇O₃S₂ — CID 50943690

About N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide

N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide (PubChem CID 50943690) has the molecular formula C₂₀H₂₁N₇O₃S₂ and a molecular weight of 471.57 g/mol. Its IUPAC name is N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide
• PubChem CID: 50943690
• Molecular Formula: C₂₀H₂₁N₇O₃S₂
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.11
• IUPAC Name: N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide
• SMILES: C#Cc1cnc(-c2ccc(S(=O)(=O)NCCNC(C)=O)s2)nc1Nc1cc(C2CC2)[nH]n1
• InChI: InChI=1S/C20H21N7O3S2/c1-3-13-11-22-20(25-19(13)24-17-10-15(26-27-17)14-4-5-14)16-6-7-18(31-16)32(29,30)23-9-8-21-12(2)28/h1,6-7,10-11,14,23H,4-5,8-9H2,2H3,(H,21,28)(H2,22,24,25,26,27)
• InChIKey: ITEXZHHAMFMHBH-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 141.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide (CID 50943690) is N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide.

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

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

What is the InChIKey of N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide?

The InChIKey is ITEXZHHAMFMHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3S2/c1-3-13-11-22-20(25-19(13)24-17-10-15(26-27-17)14-4-5-14)16-6-7-18(31-16)32(29,30)23-9-8-21-12(2)28/h1,6-7,10-11,14,23H,4-5,8-9H2,2H3,(H,21,28)(H2,22,24,25,26,27).

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

N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide has a molecular weight of 471.57 g/mol, XLogP of 1.94, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide is sourced from PubChem (CID 50943690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50943690 — identifiers, structure, computed properties (public domain)

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