[(1S,3S,4R)-3-fluoro-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C24H27FN4O5S — CID 144991572

About [(1S,3S,4R)-3-fluoro-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1S,3S,4R)-3-fluoro-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 144991572) has the molecular formula C24H27FN4O5S and a molecular weight of 502.57 g/mol. Its IUPAC name is [(1S,3S,4R)-3-fluoro-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1S,3S,4R)-3-fluoro-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 144991572
• Molecular Formula: C24H27FN4O5S
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.17
• IUPAC Name: [(1S,3S,4R)-3-fluoro-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: Cc1cccc(Cc2cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)C[C@@H]3F)oc2C)c1
• InChI: InChI=1S/C24H27FN4O5S/c1-14-4-3-5-16(6-14)7-18-10-22(34-15(18)2)23(30)19-11-27-13-28-24(19)29-21-9-17(8-20(21)25)12-33-35(26,31)32/h3-6,10-11,13,17,20-21H,7-9,12H2,1-2H3,(H2,26,31,32)(H,27,28,29)/t17-,20+,21-/m1/s1
• InChIKey: XPDXTQJPQMTWGA-JRGCBEDISA-N
• XLogP: 3.26
• TPSA: 137.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R)-3-fluoro-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The IUPAC name of [(1S,3S,4R)-3-fluoro-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 144991572) is [(1S,3S,4R)-3-fluoro-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1S,3S,4R)-3-fluoro-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The canonical SMILES for [(1S,3S,4R)-3-fluoro-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is Cc1cccc(Cc2cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)C[C@@H]3F)oc2C)c1.

What is the InChIKey of [(1S,3S,4R)-3-fluoro-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The InChIKey is XPDXTQJPQMTWGA-JRGCBEDISA-N. The full InChI is InChI=1S/C24H27FN4O5S/c1-14-4-3-5-16(6-14)7-18-10-22(34-15(18)2)23(30)19-11-27-13-28-24(19)29-21-9-17(8-20(21)25)12-33-35(26,31)32/h3-6,10-11,13,17,20-21H,7-9,12H2,1-2H3,(H2,26,31,32)(H,27,28,29)/t17-,20+,21-/m1/s1.

What are the key properties of [(1S,3S,4R)-3-fluoro-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

[(1S,3S,4R)-3-fluoro-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 502.57 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,4R)-3-fluoro-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 144991572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).