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

C20H22BrN7O6S — CID 151555633

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

[(1R,2R,3S,4R)-4-[[5-[1-[(6-bromo-2-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate (PubChem CID 151555633) has the molecular formula C20H22BrN7O6S and a molecular weight of 568.41 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[5-[1-[(6-bromo-2-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate.

Molecular Properties

• Compound Name: [(1R,2R,3S,4R)-4-[[5-[1-[(6-bromo-2-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate
• PubChem CID: 151555633
• Molecular Formula: C20H22BrN7O6S
• Molecular Weight: 568.41 g/mol
• Exact Mass: 567.05
• IUPAC Name: [(1R,2R,3S,4R)-4-[[5-[1-[(6-bromo-2-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate
• SMILES: CNS(=O)(=O)O[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)n3)n2)[C@H](O)[C@H]1O
• InChI: InChI=1S/C20H22BrN7O6S/c1-22-35(32,33)34-15-7-14(18(30)19(15)31)26-20-12(8-23-10-24-20)17(29)13-5-6-28(27-13)9-11-3-2-4-16(21)25-11/h2-6,8,10,14-15,18-19,22,30-31H,7,9H2,1H3,(H,23,24,26)/t14-,15-,18+,19+/m1/s1
• InChIKey: QBKFUTVXLXXTEJ-LTDCPUDJSA-N
• XLogP: -0.13
• TPSA: 181.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.41
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R,2R,3S,4R)-4-[[5-[1-[(6-bromo-2-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate (CID 151555633) is [(1R,2R,3S,4R)-4-[[5-[1-[(6-bromo-2-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate.

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

The canonical SMILES for [(1R,2R,3S,4R)-4-[[5-[1-[(6-bromo-2-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)n3)n2)[C@H](O)[C@H]1O.

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

The InChIKey is QBKFUTVXLXXTEJ-LTDCPUDJSA-N. The full InChI is InChI=1S/C20H22BrN7O6S/c1-22-35(32,33)34-15-7-14(18(30)19(15)31)26-20-12(8-23-10-24-20)17(29)13-5-6-28(27-13)9-11-3-2-4-16(21)25-11/h2-6,8,10,14-15,18-19,22,30-31H,7,9H2,1H3,(H,23,24,26)/t14-,15-,18+,19+/m1/s1.

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

[(1R,2R,3S,4R)-4-[[5-[1-[(6-bromo-2-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate has a molecular weight of 568.41 g/mol, XLogP of -0.13, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,4R)-4-[[5-[1-[(6-bromo-2-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate is sourced from PubChem (CID 151555633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).