N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;molecular hydrogen

C18H28BrN7O3S2 — CID 161217661

About N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;molecular hydrogen

N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;molecular hydrogen (PubChem CID 161217661) has the molecular formula C18H28BrN7O3S2 and a molecular weight of 534.51 g/mol. Its IUPAC name is N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;molecular hydrogen
• PubChem CID: 161217661
• Molecular Formula: C18H28BrN7O3S2
• Molecular Weight: 534.51 g/mol
• Exact Mass: 533.09
• IUPAC Name: N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;molecular hydrogen
• SMILES: CC(=O)NCCNS(=O)(=O)c1ccc(-c2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C18H20BrN7O3S2.4H2/c1-10(27)20-6-7-22-31(28,29)16-5-4-14(30-16)18-21-9-12(19)17(24-18)23-15-8-13(25-26-15)11-2-3-11;;;;/h4-5,8-9,11,22H,2-3,6-7H2,1H3,(H,20,27)(H2,21,23,24,25,26);4*1H
• InChIKey: UXBWARGMVLSXCO-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 141.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
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 N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;molecular hydrogen?

The IUPAC name of N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;molecular hydrogen (CID 161217661) is N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;molecular hydrogen.

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

The canonical SMILES for N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;molecular hydrogen is CC(=O)NCCNS(=O)(=O)c1ccc(-c2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H].

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

The InChIKey is UXBWARGMVLSXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN7O3S2.4H2/c1-10(27)20-6-7-22-31(28,29)16-5-4-14(30-16)18-21-9-12(19)17(24-18)23-15-8-13(25-26-15)11-2-3-11;;;;/h4-5,8-9,11,22H,2-3,6-7H2,1H3,(H,20,27)(H2,21,23,24,25,26);4*1H.

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

N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;molecular hydrogen has a molecular weight of 534.51 g/mol, XLogP of 3.71, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;molecular hydrogen is sourced from PubChem (CID 161217661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).