[(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate

C21H24N4O5S — CID 56943977

IUPAC[(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@H](c2coc3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@@H]1O
InChIInChI=1S/C21H24N4O5S/c22-31(27,28)30-9-14-7-13(8-18(14)26)16-10-29-20-19(16)23-11-24-21(20)25-17-6-5-12-3-1-2-4-15(12)17/h1-4,10-11,13-14,17-18,26H,5-9H2,(H2,22,27,28)(H,23,24,25)/t13-,14-,17-,18-/m0/s1
InChIKeyLYLRWPXUNXVMNF-USJZOSNVSA-N
MW444.51 g/mol
LogP2.40
Rot. Bonds6

About [(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate

[(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 56943977) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is [(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID56943977
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name[(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@H](c2coc3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@@H]1O
InChIInChI=1S/C21H24N4O5S/c22-31(27,28)30-9-14-7-13(8-18(14)26)16-10-29-20-19(16)23-11-24-21(20)25-17-6-5-12-3-1-2-4-15(12)17/h1-4,10-11,13-14,17-18,26H,5-9H2,(H2,22,27,28)(H,23,24,25)/t13-,14-,17-,18-/m0/s1
InChIKeyLYLRWPXUNXVMNF-USJZOSNVSA-N
XLogP2.40
TPSA140.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate with MolForge

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Related Compounds

(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 66822571
[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl] 4-nitrobenzoate
CID 86663632
[(1S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 88557248
[(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 24829871
[4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentyl] 4-nitrobenzoate
CID 66823305
[(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 173050454
[5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate
CID 87293366
[(2S,5R)-5-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl sulfamate
CID 88934639
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 71523682
[(3aS,4S,6R,6aR)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 87169020
[(1R,2S,4R)-4-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 24829873
[(1S,2S,4R)-2-hydroxy-4-[[8-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-yl]amino]cyclopentyl]methyl sulfamate
CID 59671344

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate (CID 56943977) is [(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1C[C@H](c2coc3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@@H]1O.
What is the InChIKey of [(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is LYLRWPXUNXVMNF-USJZOSNVSA-N. The full InChI is InChI=1S/C21H24N4O5S/c22-31(27,28)30-9-14-7-13(8-18(14)26)16-10-29-20-19(16)23-11-24-21(20)25-17-6-5-12-3-1-2-4-15(12)17/h1-4,10-11,13-14,17-18,26H,5-9H2,(H2,22,27,28)(H,23,24,25)/t13-,14-,17-,18-/m0/s1.
What are the key properties of [(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate?
[(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 444.51 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 56943977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).