[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-(4-methoxy-4-methylpent-2-ynyl)pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate

C22H28FN5O6S — CID 151514052

About [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-(4-methoxy-4-methylpent-2-ynyl)pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate

[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-(4-methoxy-4-methylpent-2-ynyl)pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate (PubChem CID 151514052) has the molecular formula C22H28FN5O6S and a molecular weight of 509.56 g/mol. Its IUPAC name is [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-(4-methoxy-4-methylpent-2-ynyl)pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate.

Molecular Properties

• Compound Name: [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-(4-methoxy-4-methylpent-2-ynyl)pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
• PubChem CID: 151514052
• Molecular Formula: C22H28FN5O6S
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.17
• IUPAC Name: [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-(4-methoxy-4-methylpent-2-ynyl)pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
• SMILES: CNS(=O)(=O)O[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(CC#CC(C)(C)OC)c2)[C@@H](F)[C@@H]1O
• InChI: InChI=1S/C22H28FN5O6S/c1-22(2,33-4)7-5-8-28-9-6-14(12-28)19(29)15-11-25-13-26-21(15)27-16-10-17(20(30)18(16)23)34-35(31,32)24-3/h6,9,11-13,16-18,20,24,30H,8,10H2,1-4H3,(H,25,26,27)/t16-,17-,18-,20-/m1/s1
• InChIKey: PTBUEQROWOUUJP-SOAMZJECSA-N
• XLogP: 0.67
• TPSA: 144.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-(4-methoxy-4-methylpent-2-ynyl)pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?

The IUPAC name of [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-(4-methoxy-4-methylpent-2-ynyl)pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate (CID 151514052) is [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-(4-methoxy-4-methylpent-2-ynyl)pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate.

What is the SMILES notation for [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-(4-methoxy-4-methylpent-2-ynyl)pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?

The canonical SMILES for [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-(4-methoxy-4-methylpent-2-ynyl)pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(CC#CC(C)(C)OC)c2)[C@@H](F)[C@@H]1O.

What is the InChIKey of [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-(4-methoxy-4-methylpent-2-ynyl)pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?

The InChIKey is PTBUEQROWOUUJP-SOAMZJECSA-N. The full InChI is InChI=1S/C22H28FN5O6S/c1-22(2,33-4)7-5-8-28-9-6-14(12-28)19(29)15-11-25-13-26-21(15)27-16-10-17(20(30)18(16)23)34-35(31,32)24-3/h6,9,11-13,16-18,20,24,30H,8,10H2,1-4H3,(H,25,26,27)/t16-,17-,18-,20-/m1/s1.

What are the key properties of [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-(4-methoxy-4-methylpent-2-ynyl)pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?

[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-(4-methoxy-4-methylpent-2-ynyl)pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate has a molecular weight of 509.56 g/mol, XLogP of 0.67, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-(4-methoxy-4-methylpent-2-ynyl)pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate is sourced from PubChem (CID 151514052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).