[(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-2,3,4,5-tetrahydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate

C21H27N5O4S — CID 118588948

IUPAC[(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-2,3,4,5-tetrahydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCC5=C4C=CCC5)ncnc32)C[C@@H]1O
InChIInChI=1S/C21H27N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h2,4,7-8,12,14-15,18-19,27H,1,3,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
InChIKeyRKPLSWFKYISSBZ-QXGSTGNESA-N
MW445.55 g/mol
LogP2.18
Rot. Bonds6

About [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-2,3,4,5-tetrahydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate

[(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-2,3,4,5-tetrahydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate (PubChem CID 118588948) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-2,3,4,5-tetrahydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-2,3,4,5-tetrahydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
PubChem CID118588948
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name[(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-2,3,4,5-tetrahydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCC5=C4C=CCC5)ncnc32)C[C@@H]1O
InChIInChI=1S/C21H27N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h2,4,7-8,12,14-15,18-19,27H,1,3,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
InChIKeyRKPLSWFKYISSBZ-QXGSTGNESA-N
XLogP2.18
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-2,3,4,5-tetrahydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate with MolForge

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Launch Full Analysis

Related Compounds

[(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,2R,4S)-2-hydroxy-4-[4-[[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
CID 87839586
[(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
CID 24966994
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
[(1S,2S,4R)-4-[4-[[2-(difluoromethoxy)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 58944600
[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-(2-propoxyethoxy)ethoxy]cyclopentyl]methyl sulfamate;methane
CID 158908853
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]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 58944615
[(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate
CID 123981796
(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
[(1S,2S,4R)-2-hydroxy-4-[4-[methyl(1-phenylethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
CID 24966641
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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-2,3,4,5-tetrahydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-2,3,4,5-tetrahydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate (CID 118588948) is [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-2,3,4,5-tetrahydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-2,3,4,5-tetrahydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-2,3,4,5-tetrahydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCC5=C4C=CCC5)ncnc32)C[C@@H]1O.
What is the InChIKey of [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-2,3,4,5-tetrahydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
The InChIKey is RKPLSWFKYISSBZ-QXGSTGNESA-N. The full InChI is InChI=1S/C21H27N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h2,4,7-8,12,14-15,18-19,27H,1,3,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1.
What are the key properties of [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-2,3,4,5-tetrahydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
[(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-2,3,4,5-tetrahydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate has a molecular weight of 445.55 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-2,3,4,5-tetrahydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 118588948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).