methyl N-[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate

C21H24FN5O4S — CID 141445519

IUPACmethyl N-[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate
SMILESCOS(=O)(=O)N[C@H]1C[C@@H](n2cc(F)c3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChIInChI=1S/C21H24FN5O4S/c1-31-32(29,30)26-17-8-13(9-18(17)28)27-10-15(22)19-20(23-11-24-21(19)27)25-16-7-6-12-4-2-3-5-14(12)16/h2-5,10-11,13,16-18,26,28H,6-9H2,1H3,(H,23,24,25)/t13-,16+,17+,18+/m1/s1
InChIKeyWYMKAGWVRUKMGW-QCSYZSNVSA-N
MW461.52 g/mol
LogP2.21
Rot. Bonds6

About methyl N-[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate

methyl N-[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate (PubChem CID 141445519) has the molecular formula C21H24FN5O4S and a molecular weight of 461.52 g/mol. Its IUPAC name is methyl N-[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate.

Molecular Properties

Compound Namemethyl N-[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate
PubChem CID141445519
Molecular FormulaC21H24FN5O4S
Molecular Weight461.52 g/mol
Exact Mass461.15
IUPAC Namemethyl N-[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate
SMILESCOS(=O)(=O)N[C@H]1C[C@@H](n2cc(F)c3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChIInChI=1S/C21H24FN5O4S/c1-31-32(29,30)26-17-8-13(9-18(17)28)27-10-15(22)19-20(23-11-24-21(19)27)25-16-7-6-12-4-2-3-5-14(12)16/h2-5,10-11,13,16-18,26,28H,6-9H2,1H3,(H,23,24,25)/t13-,16+,17+,18+/m1/s1
InChIKeyWYMKAGWVRUKMGW-QCSYZSNVSA-N
XLogP2.21
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid
CID 121433695
[(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
4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7-[(1R,3S,4S)-3-hydroxy-4-[[methyl(sulfamoyl)amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidine
CID 58944568
(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)cyclopentan-1-ol
CID 58944696
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol
CID 166640211
7-cyclopentyl-N-(2,3-dihydro-1H-inden-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 78021068
[(2S,3R)-2-ethyl-4-[5-fluoro-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxybutyl] sulfamate
CID 139423785
(E)-1-[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]but-1-ene-2-sulfonic acid
CID 87076704
[(1S,2S,4R)-4-[4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid
CID 121433630
methyl N-[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate
CID 141445536
[(1S,2S,4R)-4-[4-(cyclohexylmethylamino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 58944695
(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 70461194

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate?
The IUPAC name of methyl N-[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate (CID 141445519) is methyl N-[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate.
What is the SMILES notation for methyl N-[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate?
The canonical SMILES for methyl N-[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate is COS(=O)(=O)N[C@H]1C[C@@H](n2cc(F)c3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O.
What is the InChIKey of methyl N-[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate?
The InChIKey is WYMKAGWVRUKMGW-QCSYZSNVSA-N. The full InChI is InChI=1S/C21H24FN5O4S/c1-31-32(29,30)26-17-8-13(9-18(17)28)27-10-15(22)19-20(23-11-24-21(19)27)25-16-7-6-12-4-2-3-5-14(12)16/h2-5,10-11,13,16-18,26,28H,6-9H2,1H3,(H,23,24,25)/t13-,16+,17+,18+/m1/s1.
What are the key properties of methyl N-[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate?
methyl N-[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate has a molecular weight of 461.52 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate is sourced from PubChem (CID 141445519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).