[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-naphthalen-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate

C22H23N5O5S — CID 71666343

IUPAC[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-naphthalen-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc5ccccc45)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H23N5O5S/c23-33(30,31)32-12-14-10-18(22(29)21(14)28)25-19-8-9-24-20-11-17(26-27(19)20)16-7-3-5-13-4-1-2-6-15(13)16/h1-9,11,14,18,21-22,25,28-29H,10,12H2,(H2,23,30,31)/t14-,18-,21-,22+/m1/s1
InChIKeyQCPOIDRINIAUKU-SRBBEKPSSA-N
MW469.52 g/mol
LogP1.29
Rot. Bonds6

About [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-naphthalen-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate

[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-naphthalen-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate (PubChem CID 71666343) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-naphthalen-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-naphthalen-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate
PubChem CID71666343
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-naphthalen-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc5ccccc45)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H23N5O5S/c23-33(30,31)32-12-14-10-18(22(29)21(14)28)25-19-8-9-24-20-11-17(26-27(19)20)16-7-3-5-13-4-1-2-6-15(13)16/h1-9,11,14,18,21-22,25,28-29H,10,12H2,(H2,23,30,31)/t14-,18-,21-,22+/m1/s1
InChIKeyQCPOIDRINIAUKU-SRBBEKPSSA-N
XLogP1.29
TPSA152.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-naphthalen-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-naphthalen-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate (CID 71666343) is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-naphthalen-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-naphthalen-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-naphthalen-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc5ccccc45)nn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-naphthalen-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate?
The InChIKey is QCPOIDRINIAUKU-SRBBEKPSSA-N. The full InChI is InChI=1S/C22H23N5O5S/c23-33(30,31)32-12-14-10-18(22(29)21(14)28)25-19-8-9-24-20-11-17(26-27(19)20)16-7-3-5-13-4-1-2-6-15(13)16/h1-9,11,14,18,21-22,25,28-29H,10,12H2,(H2,23,30,31)/t14-,18-,21-,22+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-naphthalen-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-naphthalen-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate has a molecular weight of 469.52 g/mol, XLogP of 1.29, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-naphthalen-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 71666343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).