[(1R,2R,3S,4R)-4-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

C19H24FN5O5S — CID 59671191

IUPAC[(1R,2R,3S,4R)-4-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2nc(N[C@H]3CCc4ccccc43)ncc2F)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H24FN5O5S/c20-13-8-22-19(24-14-6-5-10-3-1-2-4-12(10)14)25-18(13)23-15-7-11(16(26)17(15)27)9-30-31(21,28)29/h1-4,8,11,14-17,26-27H,5-7,9H2,(H2,21,28,29)(H2,22,23,24,25)/t11-,14+,15-,16-,17+/m1/s1
InChIKeyUKZBRTAEEJPBDC-WTBGCVQCSA-N
MW453.50 g/mol
LogP0.46
Rot. Bonds7

About [(1R,2R,3S,4R)-4-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

[(1R,2R,3S,4R)-4-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 59671191) has the molecular formula C19H24FN5O5S and a molecular weight of 453.50 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID59671191
Molecular FormulaC19H24FN5O5S
Molecular Weight453.50 g/mol
Exact Mass453.15
IUPAC Name[(1R,2R,3S,4R)-4-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2nc(N[C@H]3CCc4ccccc43)ncc2F)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H24FN5O5S/c20-13-8-22-19(24-14-6-5-10-3-1-2-4-12(10)14)25-18(13)23-15-7-11(16(26)17(15)27)9-30-31(21,28)29/h1-4,8,11,14-17,26-27H,5-7,9H2,(H2,21,28,29)(H2,22,23,24,25)/t11-,14+,15-,16-,17+/m1/s1
InChIKeyUKZBRTAEEJPBDC-WTBGCVQCSA-N
XLogP0.46
TPSA159.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(1R,2R,3S,4R)-4-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-4-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-4-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 59671191) is [(1R,2R,3S,4R)-4-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-4-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-4-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2nc(N[C@H]3CCc4ccccc43)ncc2F)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-4-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is UKZBRTAEEJPBDC-WTBGCVQCSA-N. The full InChI is InChI=1S/C19H24FN5O5S/c20-13-8-22-19(24-14-6-5-10-3-1-2-4-12(10)14)25-18(13)23-15-7-11(16(26)17(15)27)9-30-31(21,28)29/h1-4,8,11,14-17,26-27H,5-7,9H2,(H2,21,28,29)(H2,22,23,24,25)/t11-,14+,15-,16-,17+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-4-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 453.50 g/mol, XLogP of 0.46, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-4-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 59671191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).