[(2R,3R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxy-2-methoxybutyl] sulfamate

C20H25N5O6S — CID 126688645

IUPAC[(2R,3R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxy-2-methoxybutyl] sulfamate
SMILESCO[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H](O)n1cnc2c(N[C@H]3CCc4ccccc43)nccc21
InChIInChI=1S/C20H25N5O6S/c1-30-16(10-31-32(21,28)29)18(26)20(27)25-11-23-17-15(25)8-9-22-19(17)24-14-7-6-12-4-2-3-5-13(12)14/h2-5,8-9,11,14,16,18,20,26-27H,6-7,10H2,1H3,(H,22,24)(H2,21,28,29)/t14-,16+,18+,20+/m0/s1
InChIKeyIPSDSZANBJSNSZ-JYJIFUJCSA-N
MW463.52 g/mol
LogP0.62
Rot. Bonds9

About [(2R,3R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxy-2-methoxybutyl] sulfamate

[(2R,3R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxy-2-methoxybutyl] sulfamate (PubChem CID 126688645) has the molecular formula C20H25N5O6S and a molecular weight of 463.52 g/mol. Its IUPAC name is [(2R,3R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxy-2-methoxybutyl] sulfamate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxy-2-methoxybutyl] sulfamate
PubChem CID126688645
Molecular FormulaC20H25N5O6S
Molecular Weight463.52 g/mol
Exact Mass463.15
IUPAC Name[(2R,3R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxy-2-methoxybutyl] sulfamate
SMILESCO[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H](O)n1cnc2c(N[C@H]3CCc4ccccc43)nccc21
InChIInChI=1S/C20H25N5O6S/c1-30-16(10-31-32(21,28)29)18(26)20(27)25-11-23-17-15(25)8-9-22-19(17)24-14-7-6-12-4-2-3-5-13(12)14/h2-5,8-9,11,14,16,18,20,26-27H,6-7,10H2,1H3,(H,22,24)(H2,21,28,29)/t14-,16+,18+,20+/m0/s1
InChIKeyIPSDSZANBJSNSZ-JYJIFUJCSA-N
XLogP0.62
TPSA161.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxy-2-methoxybutyl] sulfamate with MolForge

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Related Compounds

[(2R)-2-[(1R)-1-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]ethoxy]-3,3-dihydroxypropyl] sulfamate
CID 134379158
[(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 173050454
2-[(2R,3S,4R,5R)-5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 58296189
[(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
6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 126688086
[(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
[5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate
CID 87293366
(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 70461194
(2R,3S,4S,5R)-2-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-5-methyloxolane-3,4-diol
CID 123314267
[(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
[(1R,3R)-3-[[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methyl-1,3,5-triazin-2-yl]amino]cyclopentyl]methyl sulfamate
CID 87450961

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxy-2-methoxybutyl] sulfamate?
The IUPAC name of [(2R,3R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxy-2-methoxybutyl] sulfamate (CID 126688645) is [(2R,3R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxy-2-methoxybutyl] sulfamate.
What is the SMILES notation for [(2R,3R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxy-2-methoxybutyl] sulfamate?
The canonical SMILES for [(2R,3R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxy-2-methoxybutyl] sulfamate is CO[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H](O)n1cnc2c(N[C@H]3CCc4ccccc43)nccc21.
What is the InChIKey of [(2R,3R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxy-2-methoxybutyl] sulfamate?
The InChIKey is IPSDSZANBJSNSZ-JYJIFUJCSA-N. The full InChI is InChI=1S/C20H25N5O6S/c1-30-16(10-31-32(21,28)29)18(26)20(27)25-11-23-17-15(25)8-9-22-19(17)24-14-7-6-12-4-2-3-5-13(12)14/h2-5,8-9,11,14,16,18,20,26-27H,6-7,10H2,1H3,(H,22,24)(H2,21,28,29)/t14-,16+,18+,20+/m0/s1.
What are the key properties of [(2R,3R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxy-2-methoxybutyl] sulfamate?
[(2R,3R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxy-2-methoxybutyl] sulfamate has a molecular weight of 463.52 g/mol, XLogP of 0.62, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxy-2-methoxybutyl] sulfamate is sourced from PubChem (CID 126688645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).