[(1S,2S,4R)-4-[5-fluoro-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate

C20H25FN4O6S — CID 59671409

IUPAC[(1S,2S,4R)-4-[5-fluoro-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
SMILESCO[C@H]1Cc2ccccc2[C@H]1Nc1ncnc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)c1F
InChIInChI=1S/C20H25FN4O6S/c1-29-16-7-11-4-2-3-5-14(11)18(16)25-19-17(21)20(24-10-23-19)31-13-6-12(15(26)8-13)9-30-32(22,27)28/h2-5,10,12-13,15-16,18,26H,6-9H2,1H3,(H2,22,27,28)(H,23,24,25)/t12-,13+,15-,16-,18+/m0/s1
InChIKeySJVCYMXRFKEDRB-RXXJBJGQSA-N
MW468.51 g/mol
LogP1.08
Rot. Bonds8

About [(1S,2S,4R)-4-[5-fluoro-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate

[(1S,2S,4R)-4-[5-fluoro-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 59671409) has the molecular formula C20H25FN4O6S and a molecular weight of 468.51 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[5-fluoro-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-4-[5-fluoro-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID59671409
Molecular FormulaC20H25FN4O6S
Molecular Weight468.51 g/mol
Exact Mass468.15
IUPAC Name[(1S,2S,4R)-4-[5-fluoro-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
SMILESCO[C@H]1Cc2ccccc2[C@H]1Nc1ncnc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)c1F
InChIInChI=1S/C20H25FN4O6S/c1-29-16-7-11-4-2-3-5-14(11)18(16)25-19-17(21)20(24-10-23-19)31-13-6-12(15(26)8-13)9-30-32(22,27)28/h2-5,10,12-13,15-16,18,26H,6-9H2,1H3,(H2,22,27,28)(H,23,24,25)/t12-,13+,15-,16-,18+/m0/s1
InChIKeySJVCYMXRFKEDRB-RXXJBJGQSA-N
XLogP1.08
TPSA145.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1S,2S,4R)-4-[5-fluoro-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[5-fluoro-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-4-[5-fluoro-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate (CID 59671409) is [(1S,2S,4R)-4-[5-fluoro-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-4-[5-fluoro-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-4-[5-fluoro-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate is CO[C@H]1Cc2ccccc2[C@H]1Nc1ncnc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)c1F.
What is the InChIKey of [(1S,2S,4R)-4-[5-fluoro-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is SJVCYMXRFKEDRB-RXXJBJGQSA-N. The full InChI is InChI=1S/C20H25FN4O6S/c1-29-16-7-11-4-2-3-5-14(11)18(16)25-19-17(21)20(24-10-23-19)31-13-6-12(15(26)8-13)9-30-32(22,27)28/h2-5,10,12-13,15-16,18,26H,6-9H2,1H3,(H2,22,27,28)(H,23,24,25)/t12-,13+,15-,16-,18+/m0/s1.
What are the key properties of [(1S,2S,4R)-4-[5-fluoro-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
[(1S,2S,4R)-4-[5-fluoro-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 468.51 g/mol, XLogP of 1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-[5-fluoro-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 59671409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).