[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[(1-methyl-2-oxo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate

C21H25N7O6S — CID 151014202

About [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[(1-methyl-2-oxo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate

[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[(1-methyl-2-oxo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate (PubChem CID 151014202) has the molecular formula C21H25N7O6S and a molecular weight of 503.54 g/mol. Its IUPAC name is [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[(1-methyl-2-oxo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[(1-methyl-2-oxo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
• PubChem CID: 151014202
• Molecular Formula: C21H25N7O6S
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.16
• IUPAC Name: [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[(1-methyl-2-oxo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
• SMILES: CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(Cc3cccn(C)c3=O)n2)C[C@@H]1O
• InChI: InChI=1S/C21H25N7O6S/c1-22-35(32,33)34-18-9-14(8-17(18)29)25-20-15(10-23-12-24-20)19(30)16-5-7-28(26-16)11-13-4-3-6-27(2)21(13)31/h3-7,10,12,14,17-18,22,29H,8-9,11H2,1-2H3,(H,23,24,25)/t14-,17+,18-/m1/s1
• InChIKey: LWSNPNDNCJANJA-FHLIZLRMSA-N
• XLogP: -0.56
• TPSA: 170.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[(1-methyl-2-oxo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate (CID 151014202) is [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[(1-methyl-2-oxo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate.

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

The canonical SMILES for [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[(1-methyl-2-oxo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(Cc3cccn(C)c3=O)n2)C[C@@H]1O.

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

The InChIKey is LWSNPNDNCJANJA-FHLIZLRMSA-N. The full InChI is InChI=1S/C21H25N7O6S/c1-22-35(32,33)34-18-9-14(8-17(18)29)25-20-15(10-23-12-24-20)19(30)16-5-7-28(26-16)11-13-4-3-6-27(2)21(13)31/h3-7,10,12,14,17-18,22,29H,8-9,11H2,1-2H3,(H,23,24,25)/t14-,17+,18-/m1/s1.

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

[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[(1-methyl-2-oxo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate has a molecular weight of 503.54 g/mol, XLogP of -0.56, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[(1-methyl-2-oxo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate is sourced from PubChem (CID 151014202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).