[(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

C20H23N5O4S — CID 88934639

IUPAC[(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
SMILESNS(=O)(=O)OC[C@@H]1CC[C@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)O1
InChIInChI=1S/C20H23N5O4S/c21-30(26,27)28-11-14-6-8-18(29-14)25-10-9-16-19(22-12-23-20(16)25)24-17-7-5-13-3-1-2-4-15(13)17/h1-4,9-10,12,14,17-18H,5-8,11H2,(H2,21,26,27)(H,22,23,24)/t14-,17-,18+/m0/s1
InChIKeyXOAGCQVSTWDZKN-JCGIZDLHSA-N
MW429.50 g/mol
LogP2.43
Rot. Bonds6

About [(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

[(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 (PubChem CID 88934639) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID88934639
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name[(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
SMILESNS(=O)(=O)OC[C@@H]1CC[C@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)O1
InChIInChI=1S/C20H23N5O4S/c21-30(26,27)28-11-14-6-8-18(29-14)25-10-9-16-19(22-12-23-20(16)25)24-17-7-5-13-3-1-2-4-15(13)17/h1-4,9-10,12,14,17-18H,5-8,11H2,(H2,21,26,27)(H,22,23,24)/t14-,17-,18+/m0/s1
InChIKeyXOAGCQVSTWDZKN-JCGIZDLHSA-N
XLogP2.43
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 173050454
[(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
7-cyclopentyl-N-(2,3-dihydro-1H-inden-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 78021068
[(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-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
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
[(1R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopent-2-en-1-yl]methanol
CID 66618064
(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
[(2S,5R)-5-[4-(benzylamino)pyrrolo[3,2-c]pyridin-1-yl]oxolan-2-yl]methyl sulfamate
CID 88934612
[(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
[5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate
CID 87293366

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is NS(=O)(=O)OC[C@@H]1CC[C@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)O1.
What is the InChIKey of [(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?
The InChIKey is XOAGCQVSTWDZKN-JCGIZDLHSA-N. The full InChI is InChI=1S/C20H23N5O4S/c21-30(26,27)28-11-14-6-8-18(29-14)25-10-9-16-19(22-12-23-20(16)25)24-17-7-5-13-3-1-2-4-15(13)17/h1-4,9-10,12,14,17-18H,5-8,11H2,(H2,21,26,27)(H,22,23,24)/t14-,17-,18+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 429.50 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 88934639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).