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

C19H24N4O5S — CID 59671241

IUPAC[(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](Oc2cc(N[C@H]3CCc4ccccc43)ncn2)C[C@@H]1O
InChIInChI=1S/C19H24N4O5S/c20-29(25,26)27-10-13-7-14(8-17(13)24)28-19-9-18(21-11-22-19)23-16-6-5-12-3-1-2-4-15(12)16/h1-4,9,11,13-14,16-17,24H,5-8,10H2,(H2,20,25,26)(H,21,22,23)/t13-,14+,16-,17-/m0/s1
InChIKeyXATDVZGJZHZOEF-FSDCSDTHSA-N
MW420.49 g/mol
LogP1.31
Rot. Bonds7

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

[(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 59671241) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID59671241
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Name[(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](Oc2cc(N[C@H]3CCc4ccccc43)ncn2)C[C@@H]1O
InChIInChI=1S/C19H24N4O5S/c20-29(25,26)27-10-13-7-14(8-17(13)24)28-19-9-18(21-11-22-19)23-16-6-5-12-3-1-2-4-15(12)16/h1-4,9,11,13-14,16-17,24H,5-8,10H2,(H2,20,25,26)(H,21,22,23)/t13-,14+,16-,17-/m0/s1
InChIKeyXATDVZGJZHZOEF-FSDCSDTHSA-N
XLogP1.31
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate (CID 59671241) is [(1S,2S,4R)-4-[6-[[(1S)-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-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1C[C@@H](Oc2cc(N[C@H]3CCc4ccccc43)ncn2)C[C@@H]1O.
What is the InChIKey of [(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is XATDVZGJZHZOEF-FSDCSDTHSA-N. The full InChI is InChI=1S/C19H24N4O5S/c20-29(25,26)27-10-13-7-14(8-17(13)24)28-19-9-18(21-11-22-19)23-16-6-5-12-3-1-2-4-15(12)16/h1-4,9,11,13-14,16-17,24H,5-8,10H2,(H2,20,25,26)(H,21,22,23)/t13-,14+,16-,17-/m0/s1.
What are the key properties of [(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
[(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 420.49 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 59671241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).