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

C19H25N5O4S — CID 24829705

IUPAC[(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(N[C@H]3CCc4ccccc43)ncn2)C[C@@H]1O
InChIInChI=1S/C19H25N5O4S/c20-29(26,27)28-10-13-7-14(8-17(13)25)23-18-9-19(22-11-21-18)24-16-6-5-12-3-1-2-4-15(12)16/h1-4,9,11,13-14,16-17,25H,5-8,10H2,(H2,20,26,27)(H2,21,22,23,24)/t13-,14-,16+,17+/m1/s1
InChIKeyNLGVIFLLXHUACN-JHNDHUHGSA-N
MW419.51 g/mol
LogP1.35
Rot. Bonds7

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

[(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 24829705) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID24829705
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name[(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(N[C@H]3CCc4ccccc43)ncn2)C[C@@H]1O
InChIInChI=1S/C19H25N5O4S/c20-29(26,27)28-10-13-7-14(8-17(13)25)23-18-9-19(22-11-21-18)24-16-6-5-12-3-1-2-4-15(12)16/h1-4,9,11,13-14,16-17,25H,5-8,10H2,(H2,20,26,27)(H2,21,22,23,24)/t13-,14-,16+,17+/m1/s1
InChIKeyNLGVIFLLXHUACN-JHNDHUHGSA-N
XLogP1.35
TPSA139.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 24829705) is [(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(N[C@H]3CCc4ccccc43)ncn2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is NLGVIFLLXHUACN-JHNDHUHGSA-N. The full InChI is InChI=1S/C19H25N5O4S/c20-29(26,27)28-10-13-7-14(8-17(13)25)23-18-9-19(22-11-21-18)24-16-6-5-12-3-1-2-4-15(12)16/h1-4,9,11,13-14,16-17,25H,5-8,10H2,(H2,20,26,27)(H2,21,22,23,24)/t13-,14-,16+,17+/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 419.51 g/mol, XLogP of 1.35, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 24829705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).