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

C19H24FN5O5S — CID 24829702

IUPAC[(1R,2R,3S,4R)-4-[[6-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(N[C@H]3CCc4c(F)cccc43)ncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H24FN5O5S/c20-13-3-1-2-12-11(13)4-5-14(12)24-16-7-17(23-9-22-16)25-15-6-10(18(26)19(15)27)8-30-31(21,28)29/h1-3,7,9-10,14-15,18-19,26-27H,4-6,8H2,(H2,21,28,29)(H2,22,23,24,25)/t10-,14+,15-,18-,19+/m1/s1
InChIKeyLUCDTZVVNNUGKA-BLHUUYCUSA-N
MW453.50 g/mol
LogP0.46
Rot. Bonds7

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

[(1R,2R,3S,4R)-4-[[6-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 24829702) has the molecular formula C19H24FN5O5S and a molecular weight of 453.50 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[6-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-[[6-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID24829702
Molecular FormulaC19H24FN5O5S
Molecular Weight453.50 g/mol
Exact Mass453.15
IUPAC Name[(1R,2R,3S,4R)-4-[[6-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(N[C@H]3CCc4c(F)cccc43)ncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H24FN5O5S/c20-13-3-1-2-12-11(13)4-5-14(12)24-16-7-17(23-9-22-16)25-15-6-10(18(26)19(15)27)8-30-31(21,28)29/h1-3,7,9-10,14-15,18-19,26-27H,4-6,8H2,(H2,21,28,29)(H2,22,23,24,25)/t10-,14+,15-,18-,19+/m1/s1
InChIKeyLUCDTZVVNNUGKA-BLHUUYCUSA-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-[[6-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate with MolForge

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Related Compounds

[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 59671423
[(1S,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 168288995
(1R,2S,3R,5R)-3-[(2-amino-5-phenylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 118729809
[(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
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 59671206
[(1R,2R,3S,4R)-4-[[2-(benzylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 59671310
[(1S,2S,4S)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
CID 59671323
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 59671347
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 24178429
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 24829703
[(1R,2R,3S,4R)-4-[[6-[[(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 24829704
[(1R,2S,4R)-4-({6-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]pyrimidin-4-yl}-amino)-2-hydroxycyclopentyl]methyl sulfamate
CID 24829705

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-4-[[6-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-4-[[6-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 24829702) is [(1R,2R,3S,4R)-4-[[6-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-4-[[6-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-4-[[6-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(N[C@H]3CCc4c(F)cccc43)ncn2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-4-[[6-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is LUCDTZVVNNUGKA-BLHUUYCUSA-N. The full InChI is InChI=1S/C19H24FN5O5S/c20-13-3-1-2-12-11(13)4-5-14(12)24-16-7-17(23-9-22-16)25-15-6-10(18(26)19(15)27)8-30-31(21,28)29/h1-3,7,9-10,14-15,18-19,26-27H,4-6,8H2,(H2,21,28,29)(H2,22,23,24,25)/t10-,14+,15-,18-,19+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[[6-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-4-[[6-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-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-[[6-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 24829702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).