[(1R,2S,4R)-4-[[5-[4-[(1R)-7-fluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate

C24H25FN4O6S2 — CID 151236426

About [(1R,2S,4R)-4-[[5-[4-[(1R)-7-fluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate

[(1R,2S,4R)-4-[[5-[4-[(1R)-7-fluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (PubChem CID 151236426) has the molecular formula C24H25FN4O6S2 and a molecular weight of 548.62 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-[(1R)-7-fluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[4-[(1R)-7-fluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
• PubChem CID: 151236426
• Molecular Formula: C24H25FN4O6S2
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.12
• IUPAC Name: [(1R,2S,4R)-4-[[5-[4-[(1R)-7-fluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
• SMILES: CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@@H]3OCCc4ccc(F)cc43)cs2)C[C@@H]1O
• InChI: InChI=1S/C24H25FN4O6S2/c1-26-37(32,33)35-20-9-16(8-19(20)30)29-24-18(10-27-12-28-24)22(31)21-6-14(11-36-21)23-17-7-15(25)3-2-13(17)4-5-34-23/h2-3,6-7,10-12,16,19-20,23,26,30H,4-5,8-9H2,1H3,(H,27,28,29)/t16-,19+,20-,23+/m1/s1
• InChIKey: NPJJMGCSMCWPCA-WOSKWAQLSA-N
• XLogP: 2.35
• TPSA: 139.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(1R)-7-fluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?

The IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(1R)-7-fluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (CID 151236426) is [(1R,2S,4R)-4-[[5-[4-[(1R)-7-fluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.

What is the SMILES notation for [(1R,2S,4R)-4-[[5-[4-[(1R)-7-fluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?

The canonical SMILES for [(1R,2S,4R)-4-[[5-[4-[(1R)-7-fluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@@H]3OCCc4ccc(F)cc43)cs2)C[C@@H]1O.

What is the InChIKey of [(1R,2S,4R)-4-[[5-[4-[(1R)-7-fluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?

The InChIKey is NPJJMGCSMCWPCA-WOSKWAQLSA-N. The full InChI is InChI=1S/C24H25FN4O6S2/c1-26-37(32,33)35-20-9-16(8-19(20)30)29-24-18(10-27-12-28-24)22(31)21-6-14(11-36-21)23-17-7-15(25)3-2-13(17)4-5-34-23/h2-3,6-7,10-12,16,19-20,23,26,30H,4-5,8-9H2,1H3,(H,27,28,29)/t16-,19+,20-,23+/m1/s1.

What are the key properties of [(1R,2S,4R)-4-[[5-[4-[(1R)-7-fluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?

[(1R,2S,4R)-4-[[5-[4-[(1R)-7-fluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate has a molecular weight of 548.62 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-4-[[5-[4-[(1R)-7-fluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is sourced from PubChem (CID 151236426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).