[(1R,2S,4R)-4-[[5-[1-[(1R)-1-(6-bromo-2-pyridinyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate

C21H24BrN7O5S — CID 151891543

About [(1R,2S,4R)-4-[[5-[1-[(1R)-1-(6-bromo-2-pyridinyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate

[(1R,2S,4R)-4-[[5-[1-[(1R)-1-(6-bromo-2-pyridinyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (PubChem CID 151891543) has the molecular formula C21H24BrN7O5S and a molecular weight of 566.44 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[1-[(1R)-1-(6-bromo-2-pyridinyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[1-[(1R)-1-(6-bromo-2-pyridinyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
• PubChem CID: 151891543
• Molecular Formula: C21H24BrN7O5S
• Molecular Weight: 566.44 g/mol
• Exact Mass: 565.07
• IUPAC Name: [(1R,2S,4R)-4-[[5-[1-[(1R)-1-(6-bromo-2-pyridinyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
• SMILES: CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2ccn([C@H](C)c3cccc(Br)n3)n2)C[C@@H]1O
• InChI: InChI=1S/C21H24BrN7O5S/c1-12(15-4-3-5-19(22)27-15)29-7-6-16(28-29)20(31)14-10-24-11-25-21(14)26-13-8-17(30)18(9-13)34-35(32,33)23-2/h3-7,10-13,17-18,23,30H,8-9H2,1-2H3,(H,24,25,26)/t12-,13-,17+,18-/m1/s1
• InChIKey: SQVLDYGFAZYURS-COCCGSRQSA-N
• XLogP: 1.46
• TPSA: 161.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.44
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[1-[(1R)-1-(6-bromo-2-pyridinyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?

The IUPAC name of [(1R,2S,4R)-4-[[5-[1-[(1R)-1-(6-bromo-2-pyridinyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (CID 151891543) is [(1R,2S,4R)-4-[[5-[1-[(1R)-1-(6-bromo-2-pyridinyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.

What is the SMILES notation for [(1R,2S,4R)-4-[[5-[1-[(1R)-1-(6-bromo-2-pyridinyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?

The canonical SMILES for [(1R,2S,4R)-4-[[5-[1-[(1R)-1-(6-bromo-2-pyridinyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2ccn([C@H](C)c3cccc(Br)n3)n2)C[C@@H]1O.

What is the InChIKey of [(1R,2S,4R)-4-[[5-[1-[(1R)-1-(6-bromo-2-pyridinyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?

The InChIKey is SQVLDYGFAZYURS-COCCGSRQSA-N. The full InChI is InChI=1S/C21H24BrN7O5S/c1-12(15-4-3-5-19(22)27-15)29-7-6-16(28-29)20(31)14-10-24-11-25-21(14)26-13-8-17(30)18(9-13)34-35(32,33)23-2/h3-7,10-13,17-18,23,30H,8-9H2,1-2H3,(H,24,25,26)/t12-,13-,17+,18-/m1/s1.

What are the key properties of [(1R,2S,4R)-4-[[5-[1-[(1R)-1-(6-bromo-2-pyridinyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?

[(1R,2S,4R)-4-[[5-[1-[(1R)-1-(6-bromo-2-pyridinyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate has a molecular weight of 566.44 g/mol, XLogP of 1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-4-[[5-[1-[(1R)-1-(6-bromo-2-pyridinyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is sourced from PubChem (CID 151891543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).