[(1R,2S,4R)-4-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C19H24ClN5O4S — CID 24829873

IUPAC[(1R,2S,4R)-4-[[6-[[(1S)-5-chloro-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]3CCc4cc(Cl)ccc43)ncn2)C[C@@H]1O
InChIInChI=1S/C19H24ClN5O4S/c20-13-2-3-15-11(5-13)1-4-16(15)25-19-8-18(22-10-23-19)24-14-6-12(17(26)7-14)9-29-30(21,27)28/h2-3,5,8,10,12,14,16-17,26H,1,4,6-7,9H2,(H2,21,27,28)(H2,22,23,24,25)/t12-,14-,16+,17+/m1/s1
InChIKeyGUJLVIGESZQOIC-IRWJRLHMSA-N
MW453.95 g/mol
LogP2.00
Rot. Bonds7

About [(1R,2S,4R)-4-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 24829873) has the molecular formula C19H24ClN5O4S and a molecular weight of 453.95 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[6-[[(1S)-5-chloro-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)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID24829873
Molecular FormulaC19H24ClN5O4S
Molecular Weight453.95 g/mol
Exact Mass453.12
IUPAC Name[(1R,2S,4R)-4-[[6-[[(1S)-5-chloro-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]3CCc4cc(Cl)ccc43)ncn2)C[C@@H]1O
InChIInChI=1S/C19H24ClN5O4S/c20-13-2-3-15-11(5-13)1-4-16(15)25-19-8-18(22-10-23-19)24-14-6-12(17(26)7-14)9-29-30(21,27)28/h2-3,5,8,10,12,14,16-17,26H,1,4,6-7,9H2,(H2,21,27,28)(H2,22,23,24,25)/t12-,14-,16+,17+/m1/s1
InChIKeyGUJLVIGESZQOIC-IRWJRLHMSA-N
XLogP2.00
TPSA139.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(1R,2S,4R)-4-[[6-[[(1S)-5-chloro-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)-5-chloro-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)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 24829873) is [(1R,2S,4R)-4-[[6-[[(1S)-5-chloro-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)-5-chloro-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)-5-chloro-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]3CCc4cc(Cl)ccc43)ncn2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-4-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is GUJLVIGESZQOIC-IRWJRLHMSA-N. The full InChI is InChI=1S/C19H24ClN5O4S/c20-13-2-3-15-11(5-13)1-4-16(15)25-19-8-18(22-10-23-19)24-14-6-12(17(26)7-14)9-29-30(21,27)28/h2-3,5,8,10,12,14,16-17,26H,1,4,6-7,9H2,(H2,21,27,28)(H2,22,23,24,25)/t12-,14-,16+,17+/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 453.95 g/mol, XLogP of 2.00, 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)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 24829873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).