[(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

C22H27N5O4S — CID 58944615

IUPAC[(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
SMILESCN(c1ncnc2c1ccn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)[C@H]1CCc2ccccc21
InChIInChI=1S/C22H27N5O4S/c1-26(19-7-6-14-4-2-3-5-17(14)19)21-18-8-9-27(22(18)25-13-24-21)16-10-15(20(28)11-16)12-31-32(23,29)30/h2-5,8-9,13,15-16,19-20,28H,6-7,10-12H2,1H3,(H2,23,29,30)/t15-,16+,19-,20-/m0/s1
InChIKeyGLCRNJMKWVZMQB-JSJNYSNDSA-N
MW457.56 g/mol
LogP2.09
Rot. Bonds6

About [(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

[(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 (PubChem CID 58944615) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58944615
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name[(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
SMILESCN(c1ncnc2c1ccn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)[C@H]1CCc2ccccc21
InChIInChI=1S/C22H27N5O4S/c1-26(19-7-6-14-4-2-3-5-17(14)19)21-18-8-9-27(22(18)25-13-24-21)16-10-15(20(28)11-16)12-31-32(23,29)30/h2-5,8-9,13,15-16,19-20,28H,6-7,10-12H2,1H3,(H2,23,29,30)/t15-,16+,19-,20-/m0/s1
InChIKeyGLCRNJMKWVZMQB-JSJNYSNDSA-N
XLogP2.09
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN(c1ncnc2c1ccn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)[C@H]1CCc2ccccc21.
What is the InChIKey of [(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?
The InChIKey is GLCRNJMKWVZMQB-JSJNYSNDSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-26(19-7-6-14-4-2-3-5-17(14)19)21-18-8-9-27(22(18)25-13-24-21)16-10-15(20(28)11-16)12-31-32(23,29)30/h2-5,8-9,13,15-16,19-20,28H,6-7,10-12H2,1H3,(H2,23,29,30)/t15-,16+,19-,20-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 457.56 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58944615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).