[(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

C22H27N5O4S — CID 87839586

IUPAC[(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
SMILESC[C@@H]1Cc2ccccc2[C@@H]1Nc1ncnc2c1ccn2[C@H]1C[C@H](COS(N)(=O)=O)[C@H](O)C1
InChIInChI=1S/C22H27N5O4S/c1-13-8-14-4-2-3-5-17(14)20(13)26-21-18-6-7-27(22(18)25-12-24-21)16-9-15(19(28)10-16)11-31-32(23,29)30/h2-7,12-13,15-16,19-20,28H,8-11H2,1H3,(H2,23,29,30)(H,24,25,26)/t13-,15-,16+,19-,20-/m1/s1
InChIKeyIVHHBJVUCGEDGI-PALCPLIKSA-N
MW457.56 g/mol
LogP2.31
Rot. Bonds6

About [(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

[(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 (PubChem CID 87839586) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87839586
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name[(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
SMILESC[C@@H]1Cc2ccccc2[C@@H]1Nc1ncnc2c1ccn2[C@H]1C[C@H](COS(N)(=O)=O)[C@H](O)C1
InChIInChI=1S/C22H27N5O4S/c1-13-8-14-4-2-3-5-17(14)20(13)26-21-18-6-7-27(22(18)25-12-24-21)16-9-15(19(28)10-16)11-31-32(23,29)30/h2-7,12-13,15-16,19-20,28H,8-11H2,1H3,(H2,23,29,30)(H,24,25,26)/t13-,15-,16+,19-,20-/m1/s1
InChIKeyIVHHBJVUCGEDGI-PALCPLIKSA-N
XLogP2.31
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1Cc2ccccc2[C@@H]1Nc1ncnc2c1ccn2[C@H]1C[C@H](COS(N)(=O)=O)[C@H](O)C1.
What is the InChIKey of [(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?
The InChIKey is IVHHBJVUCGEDGI-PALCPLIKSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-13-8-14-4-2-3-5-17(14)20(13)26-21-18-6-7-27(22(18)25-12-24-21)16-9-15(19(28)10-16)11-31-32(23,29)30/h2-7,12-13,15-16,19-20,28H,8-11H2,1H3,(H2,23,29,30)(H,24,25,26)/t13-,15-,16+,19-,20-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 457.56 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87839586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).