[(1S,2S,4S)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate

C20H26N4O4S — CID 59671323

IUPAC[(1S,2S,4S)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](Cc2cc(N[C@H]3CCc4ccccc43)ncn2)C[C@@H]1O
InChIInChI=1S/C20H26N4O4S/c21-29(26,27)28-11-15-7-13(9-19(15)25)8-16-10-20(23-12-22-16)24-18-6-5-14-3-1-2-4-17(14)18/h1-4,10,12-13,15,18-19,25H,5-9,11H2,(H2,21,26,27)(H,22,23,24)/t13-,15-,18-,19-/m0/s1
InChIKeyZVNMCNUGHPOVTE-BMIPRAEKSA-N
MW418.52 g/mol
LogP1.73
Rot. Bonds7

About [(1S,2S,4S)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate

[(1S,2S,4S)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 59671323) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is [(1S,2S,4S)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4S)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID59671323
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name[(1S,2S,4S)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](Cc2cc(N[C@H]3CCc4ccccc43)ncn2)C[C@@H]1O
InChIInChI=1S/C20H26N4O4S/c21-29(26,27)28-11-15-7-13(9-19(15)25)8-16-10-20(23-12-22-16)24-18-6-5-14-3-1-2-4-17(14)18/h1-4,10,12-13,15,18-19,25H,5-9,11H2,(H2,21,26,27)(H,22,23,24)/t13-,15-,18-,19-/m0/s1
InChIKeyZVNMCNUGHPOVTE-BMIPRAEKSA-N
XLogP1.73
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,2S,4S)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4S)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate (CID 59671323) is [(1S,2S,4S)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4S)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4S)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1C[C@@H](Cc2cc(N[C@H]3CCc4ccccc43)ncn2)C[C@@H]1O.
What is the InChIKey of [(1S,2S,4S)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is ZVNMCNUGHPOVTE-BMIPRAEKSA-N. The full InChI is InChI=1S/C20H26N4O4S/c21-29(26,27)28-11-15-7-13(9-19(15)25)8-16-10-20(23-12-22-16)24-18-6-5-14-3-1-2-4-17(14)18/h1-4,10,12-13,15,18-19,25H,5-9,11H2,(H2,21,26,27)(H,22,23,24)/t13-,15-,18-,19-/m0/s1.
What are the key properties of [(1S,2S,4S)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
[(1S,2S,4S)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 418.52 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 59671323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).