[(1R,2R,3S,4R)-4-[[6-[[(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

C19H23F2N5O5S — CID 24829704

IUPAC[(1R,2R,3S,4R)-4-[[6-[[(1S)-4,7-difluoro-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(N[C@H]3CCc4c(F)ccc(F)c43)ncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H23F2N5O5S/c20-11-2-3-12(21)17-10(11)1-4-13(17)25-15-6-16(24-8-23-15)26-14-5-9(18(27)19(14)28)7-31-32(22,29)30/h2-3,6,8-9,13-14,18-19,27-28H,1,4-5,7H2,(H2,22,29,30)(H2,23,24,25,26)/t9-,13+,14-,18-,19+/m1/s1
InChIKeyGBCVKWRKAADQSI-INWXXUQJSA-N
MW471.49 g/mol
LogP0.60
Rot. Bonds7

About [(1R,2R,3S,4R)-4-[[6-[[(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

[(1R,2R,3S,4R)-4-[[6-[[(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 24829704) has the molecular formula C19H23F2N5O5S and a molecular weight of 471.49 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[6-[[(1S)-4,7-difluoro-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-[[(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID24829704
Molecular FormulaC19H23F2N5O5S
Molecular Weight471.49 g/mol
Exact Mass471.14
IUPAC Name[(1R,2R,3S,4R)-4-[[6-[[(1S)-4,7-difluoro-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(N[C@H]3CCc4c(F)ccc(F)c43)ncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H23F2N5O5S/c20-11-2-3-12(21)17-10(11)1-4-13(17)25-15-6-16(24-8-23-15)26-14-5-9(18(27)19(14)28)7-31-32(22,29)30/h2-3,6,8-9,13-14,18-19,27-28H,1,4-5,7H2,(H2,22,29,30)(H2,23,24,25,26)/t9-,13+,14-,18-,19+/m1/s1
InChIKeyGBCVKWRKAADQSI-INWXXUQJSA-N
XLogP0.60
TPSA159.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 50.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(1R,2R,3S,4R)-4-[[6-[[(1S)-4,7-difluoro-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-[[(1S)-4,7-difluoro-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-[[(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 24829704) is [(1R,2R,3S,4R)-4-[[6-[[(1S)-4,7-difluoro-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-[[(1S)-4,7-difluoro-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-[[(1S)-4,7-difluoro-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(N[C@H]3CCc4c(F)ccc(F)c43)ncn2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-4-[[6-[[(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is GBCVKWRKAADQSI-INWXXUQJSA-N. The full InChI is InChI=1S/C19H23F2N5O5S/c20-11-2-3-12(21)17-10(11)1-4-13(17)25-15-6-16(24-8-23-15)26-14-5-9(18(27)19(14)28)7-31-32(22,29)30/h2-3,6,8-9,13-14,18-19,27-28H,1,4-5,7H2,(H2,22,29,30)(H2,23,24,25,26)/t9-,13+,14-,18-,19+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[[6-[[(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-4-[[6-[[(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 471.49 g/mol, XLogP of 0.60, 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-[[(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 24829704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).