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

C21H28N6O5S — CID 71715434

IUPAC[(1R,2R,3S,4R)-4-[[2-(6-tert-butyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESCC(C)(C)c1cccc(-c2cc3nccc(N[C@@H]4C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]4O)n3n2)n1
InChIInChI=1S/C21H28N6O5S/c1-21(2,3)16-6-4-5-13(24-16)14-10-18-23-8-7-17(27(18)26-14)25-15-9-12(19(28)20(15)29)11-32-33(22,30)31/h4-8,10,12,15,19-20,25,28-29H,9,11H2,1-3H3,(H2,22,30,31)/t12-,15-,19-,20+/m1/s1
InChIKeyAZBHRYBXZLWQAR-USHFMXFJSA-N
MW476.56 g/mol
LogP0.83
Rot. Bonds6

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

[(1R,2R,3S,4R)-4-[[2-(6-tert-butyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 71715434) has the molecular formula C21H28N6O5S and a molecular weight of 476.56 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[2-(6-tert-butyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-[[2-(6-tert-butyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID71715434
Molecular FormulaC21H28N6O5S
Molecular Weight476.56 g/mol
Exact Mass476.18
IUPAC Name[(1R,2R,3S,4R)-4-[[2-(6-tert-butyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESCC(C)(C)c1cccc(-c2cc3nccc(N[C@@H]4C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]4O)n3n2)n1
InChIInChI=1S/C21H28N6O5S/c1-21(2,3)16-6-4-5-13(24-16)14-10-18-23-8-7-17(27(18)26-14)25-15-9-12(19(28)20(15)29)11-32-33(22,30)31/h4-8,10,12,15,19-20,25,28-29H,9,11H2,1-3H3,(H2,22,30,31)/t12-,15-,19-,20+/m1/s1
InChIKeyAZBHRYBXZLWQAR-USHFMXFJSA-N
XLogP0.83
TPSA164.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(1R,2R,3S,4R)-4-[[2-(6-tert-butyl-2-pyridinyl)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-tert-butyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-4-[[2-(6-tert-butyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 71715434) is [(1R,2R,3S,4R)-4-[[2-(6-tert-butyl-2-pyridinyl)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-tert-butyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-4-[[2-(6-tert-butyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is CC(C)(C)c1cccc(-c2cc3nccc(N[C@@H]4C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]4O)n3n2)n1.
What is the InChIKey of [(1R,2R,3S,4R)-4-[[2-(6-tert-butyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is AZBHRYBXZLWQAR-USHFMXFJSA-N. The full InChI is InChI=1S/C21H28N6O5S/c1-21(2,3)16-6-4-5-13(24-16)14-10-18-23-8-7-17(27(18)26-14)25-15-9-12(19(28)20(15)29)11-32-33(22,30)31/h4-8,10,12,15,19-20,25,28-29H,9,11H2,1-3H3,(H2,22,30,31)/t12-,15-,19-,20+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[[2-(6-tert-butyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-4-[[2-(6-tert-butyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 476.56 g/mol, XLogP of 0.83, 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-tert-butyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 71715434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).