[(1R,2R,3S,4R)-4-[[2-(5-fluoro-1-benzothiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

C20H20FN5O5S2 — CID 71715090

IUPAC[(1R,2R,3S,4R)-4-[[2-(5-fluoro-1-benzothiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4csc5ccc(F)cc45)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H20FN5O5S2/c21-11-1-2-16-12(6-11)13(9-32-16)14-7-18-23-4-3-17(26(18)25-14)24-15-5-10(19(27)20(15)28)8-31-33(22,29)30/h1-4,6-7,9-10,15,19-20,24,27-28H,5,8H2,(H2,22,29,30)/t10-,15-,19-,20+/m1/s1
InChIKeyIYCSTPDNRDDAMN-SDSNIYEDSA-N
MW493.54 g/mol
LogP1.49
Rot. Bonds6

About [(1R,2R,3S,4R)-4-[[2-(5-fluoro-1-benzothiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

[(1R,2R,3S,4R)-4-[[2-(5-fluoro-1-benzothiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 71715090) has the molecular formula C20H20FN5O5S2 and a molecular weight of 493.54 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[2-(5-fluoro-1-benzothiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-[[2-(5-fluoro-1-benzothiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID71715090
Molecular FormulaC20H20FN5O5S2
Molecular Weight493.54 g/mol
Exact Mass493.09
IUPAC Name[(1R,2R,3S,4R)-4-[[2-(5-fluoro-1-benzothiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4csc5ccc(F)cc45)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H20FN5O5S2/c21-11-1-2-16-12(6-11)13(9-32-16)14-7-18-23-4-3-17(26(18)25-14)24-15-5-10(19(27)20(15)28)8-31-33(22,29)30/h1-4,6-7,9-10,15,19-20,24,27-28H,5,8H2,(H2,22,29,30)/t10-,15-,19-,20+/m1/s1
InChIKeyIYCSTPDNRDDAMN-SDSNIYEDSA-N
XLogP1.49
TPSA152.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(1R,2R,3S,4R)-4-[[2-(5-fluoro-1-benzothiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-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-[[2-(5-fluoro-1-benzothiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-4-[[2-(5-fluoro-1-benzothiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 71715090) is [(1R,2R,3S,4R)-4-[[2-(5-fluoro-1-benzothiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-4-[[2-(5-fluoro-1-benzothiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-4-[[2-(5-fluoro-1-benzothiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4csc5ccc(F)cc45)nn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-4-[[2-(5-fluoro-1-benzothiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is IYCSTPDNRDDAMN-SDSNIYEDSA-N. The full InChI is InChI=1S/C20H20FN5O5S2/c21-11-1-2-16-12(6-11)13(9-32-16)14-7-18-23-4-3-17(26(18)25-14)24-15-5-10(19(27)20(15)28)8-31-33(22,29)30/h1-4,6-7,9-10,15,19-20,24,27-28H,5,8H2,(H2,22,29,30)/t10-,15-,19-,20+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[[2-(5-fluoro-1-benzothiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-4-[[2-(5-fluoro-1-benzothiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 493.54 g/mol, XLogP of 1.49, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-4-[[2-(5-fluoro-1-benzothiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 71715090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).