[(1R,2R,3S,4R)-4-[[2-(6-chloro-1-benzothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

C20H20ClN5O5S2 — CID 71715654

IUPAC[(1R,2R,3S,4R)-4-[[2-(6-chloro-1-benzothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc5ccc(Cl)cc5s4)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H20ClN5O5S2/c21-12-2-1-10-6-16(32-15(10)7-12)13-8-18-23-4-3-17(26(18)25-13)24-14-5-11(19(27)20(14)28)9-31-33(22,29)30/h1-4,6-8,11,14,19-20,24,27-28H,5,9H2,(H2,22,29,30)/t11-,14-,19-,20+/m1/s1
InChIKeyGOIILOFEIUREBR-VQHIELQLSA-N
MW510.00 g/mol
LogP2.01
Rot. Bonds6

About [(1R,2R,3S,4R)-4-[[2-(6-chloro-1-benzothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

[(1R,2R,3S,4R)-4-[[2-(6-chloro-1-benzothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 71715654) has the molecular formula C20H20ClN5O5S2 and a molecular weight of 510.00 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[2-(6-chloro-1-benzothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-[[2-(6-chloro-1-benzothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID71715654
Molecular FormulaC20H20ClN5O5S2
Molecular Weight510.00 g/mol
Exact Mass509.06
IUPAC Name[(1R,2R,3S,4R)-4-[[2-(6-chloro-1-benzothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc5ccc(Cl)cc5s4)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H20ClN5O5S2/c21-12-2-1-10-6-16(32-15(10)7-12)13-8-18-23-4-3-17(26(18)25-13)24-14-5-11(19(27)20(14)28)9-31-33(22,29)30/h1-4,6-8,11,14,19-20,24,27-28H,5,9H2,(H2,22,29,30)/t11-,14-,19-,20+/m1/s1
InChIKeyGOIILOFEIUREBR-VQHIELQLSA-N
XLogP2.01
TPSA152.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.00
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(1R,2R,3S,4R)-4-[[2-(6-chloro-1-benzothiophen-2-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-(6-chloro-1-benzothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-4-[[2-(6-chloro-1-benzothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 71715654) is [(1R,2R,3S,4R)-4-[[2-(6-chloro-1-benzothiophen-2-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-(6-chloro-1-benzothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-4-[[2-(6-chloro-1-benzothiophen-2-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(-c4cc5ccc(Cl)cc5s4)nn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-4-[[2-(6-chloro-1-benzothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is GOIILOFEIUREBR-VQHIELQLSA-N. The full InChI is InChI=1S/C20H20ClN5O5S2/c21-12-2-1-10-6-16(32-15(10)7-12)13-8-18-23-4-3-17(26(18)25-13)24-14-5-11(19(27)20(14)28)9-31-33(22,29)30/h1-4,6-8,11,14,19-20,24,27-28H,5,9H2,(H2,22,29,30)/t11-,14-,19-,20+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[[2-(6-chloro-1-benzothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-4-[[2-(6-chloro-1-benzothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 510.00 g/mol, XLogP of 2.01, 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-(6-chloro-1-benzothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 71715654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).