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

C22H25N7O5S — CID 71715772

IUPAC[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
SMILESCn1cc(-c2cccc(-c3cc4nccc(N[C@@H]5C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]5O)n4n3)c2)cn1
InChIInChI=1S/C22H25N7O5S/c1-28-11-16(10-25-28)13-3-2-4-14(7-13)17-9-20-24-6-5-19(29(20)27-17)26-18-8-15(21(30)22(18)31)12-34-35(23,32)33/h2-7,9-11,15,18,21-22,26,30-31H,8,12H2,1H3,(H2,23,32,33)/t15-,18-,21-,22+/m1/s1
InChIKeyKKYKEANRENRZRM-SPRUFDBQSA-N
MW499.55 g/mol
LogP0.54
Rot. Bonds7

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

[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 71715772) has the molecular formula C22H25N7O5S and a molecular weight of 499.55 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID71715772
Molecular FormulaC22H25N7O5S
Molecular Weight499.55 g/mol
Exact Mass499.16
IUPAC Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
SMILESCn1cc(-c2cccc(-c3cc4nccc(N[C@@H]5C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]5O)n4n3)c2)cn1
InChIInChI=1S/C22H25N7O5S/c1-28-11-16(10-25-28)13-3-2-4-14(7-13)17-9-20-24-6-5-19(29(20)27-17)26-18-8-15(21(30)22(18)31)12-34-35(23,32)33/h2-7,9-11,15,18,21-22,26,30-31H,8,12H2,1H3,(H2,23,32,33)/t15-,18-,21-,22+/m1/s1
InChIKeyKKYKEANRENRZRM-SPRUFDBQSA-N
XLogP0.54
TPSA169.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate (CID 71715772) is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[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-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate is Cn1cc(-c2cccc(-c3cc4nccc(N[C@@H]5C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]5O)n4n3)c2)cn1.
What is the InChIKey of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is KKYKEANRENRZRM-SPRUFDBQSA-N. The full InChI is InChI=1S/C22H25N7O5S/c1-28-11-16(10-25-28)13-3-2-4-14(7-13)17-9-20-24-6-5-19(29(20)27-17)26-18-8-15(21(30)22(18)31)12-34-35(23,32)33/h2-7,9-11,15,18,21-22,26,30-31H,8,12H2,1H3,(H2,23,32,33)/t15-,18-,21-,22+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 499.55 g/mol, XLogP of 0.54, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 71715772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).