[(1R,2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol

C20H24BrN5O3S — CID 10368465

IUPAC[(1R,2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
SMILESCS(=O)(=O)c1ccc(Nc2cc(N[C@@H]3CCCC[C@H]3CO)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H24BrN5O3S/c1-30(28,29)15-8-6-14(7-9-15)23-19-10-18(25-20-16(21)11-22-26(19)20)24-17-5-3-2-4-13(17)12-27/h6-11,13,17,23,27H,2-5,12H2,1H3,(H,24,25)/t13-,17+/m0/s1
InChIKeyBEIGXVKEPHGJID-SUMWQHHRSA-N
MW494.42 g/mol
LogP3.60
Rot. Bonds6

About [(1R,2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol

[(1R,2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol (PubChem CID 10368465) has the molecular formula C20H24BrN5O3S and a molecular weight of 494.42 g/mol. Its IUPAC name is [(1R,2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[(1R,2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
PubChem CID10368465
Molecular FormulaC20H24BrN5O3S
Molecular Weight494.42 g/mol
Exact Mass493.08
IUPAC Name[(1R,2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
SMILESCS(=O)(=O)c1ccc(Nc2cc(N[C@@H]3CCCC[C@H]3CO)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H24BrN5O3S/c1-30(28,29)15-8-6-14(7-9-15)23-19-10-18(25-20-16(21)11-22-26(19)20)24-17-5-3-2-4-13(17)12-27/h6-11,13,17,23,27H,2-5,12H2,1H3,(H,24,25)/t13-,17+/m0/s1
InChIKeyBEIGXVKEPHGJID-SUMWQHHRSA-N
XLogP3.60
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?
The IUPAC name of [(1R,2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol (CID 10368465) is [(1R,2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol.
What is the SMILES notation for [(1R,2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?
The canonical SMILES for [(1R,2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol is CS(=O)(=O)c1ccc(Nc2cc(N[C@@H]3CCCC[C@H]3CO)nc3c(Br)cnn23)cc1.
What is the InChIKey of [(1R,2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?
The InChIKey is BEIGXVKEPHGJID-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H24BrN5O3S/c1-30(28,29)15-8-6-14(7-9-15)23-19-10-18(25-20-16(21)11-22-26(19)20)24-17-5-3-2-4-13(17)12-27/h6-11,13,17,23,27H,2-5,12H2,1H3,(H,24,25)/t13-,17+/m0/s1.
What are the key properties of [(1R,2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?
[(1R,2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol has a molecular weight of 494.42 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol is sourced from PubChem (CID 10368465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).