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

C19H24ClN5O5S — CID 87159854

IUPAC[(1R,2R,3S,4R)-4-[[6-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(NC3CCc4cc(Cl)ccc43)ncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H24ClN5O5S/c20-12-2-3-13-10(5-12)1-4-14(13)24-16-7-17(23-9-22-16)25-15-6-11(18(26)19(15)27)8-30-31(21,28)29/h2-3,5,7,9,11,14-15,18-19,26-27H,1,4,6,8H2,(H2,21,28,29)(H2,22,23,24,25)/t11-,14?,15-,18-,19+/m1/s1
InChIKeyGKZNYYOAUDYHPO-LTUNLMQBSA-N
MW469.95 g/mol
LogP0.97
Rot. Bonds7

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

[(1R,2R,3S,4R)-4-[[6-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 87159854) has the molecular formula C19H24ClN5O5S and a molecular weight of 469.95 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[6-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-[[6-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID87159854
Molecular FormulaC19H24ClN5O5S
Molecular Weight469.95 g/mol
Exact Mass469.12
IUPAC Name[(1R,2R,3S,4R)-4-[[6-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(NC3CCc4cc(Cl)ccc43)ncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H24ClN5O5S/c20-12-2-3-13-10(5-12)1-4-14(13)24-16-7-17(23-9-22-16)25-15-6-11(18(26)19(15)27)8-30-31(21,28)29/h2-3,5,7,9,11,14-15,18-19,26-27H,1,4,6,8H2,(H2,21,28,29)(H2,22,23,24,25)/t11-,14?,15-,18-,19+/m1/s1
InChIKeyGKZNYYOAUDYHPO-LTUNLMQBSA-N
XLogP0.97
TPSA159.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-4-[[6-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-4-[[6-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 87159854) is [(1R,2R,3S,4R)-4-[[6-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-4-[[6-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-4-[[6-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(NC3CCc4cc(Cl)ccc43)ncn2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-4-[[6-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is GKZNYYOAUDYHPO-LTUNLMQBSA-N. The full InChI is InChI=1S/C19H24ClN5O5S/c20-12-2-3-13-10(5-12)1-4-14(13)24-16-7-17(23-9-22-16)25-15-6-11(18(26)19(15)27)8-30-31(21,28)29/h2-3,5,7,9,11,14-15,18-19,26-27H,1,4,6,8H2,(H2,21,28,29)(H2,22,23,24,25)/t11-,14?,15-,18-,19+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[[6-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-4-[[6-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 469.95 g/mol, XLogP of 0.97, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-4-[[6-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 87159854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).