[1-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

C39H46Br2N10O6S2 — CID 157215602

IUPAC[1-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESCS(=O)(=O)c1ccc(Nc2cc(N3CCCCC3CCO)nc3c(Br)cnn23)cc1.CS(=O)(=O)c1ccc(Nc2cc(NC3(CO)CCCC3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H24BrN5O3S.C19H22BrN5O3S/c1-30(28,29)16-7-5-14(6-8-16)23-19-12-18(24-20-17(21)13-22-26(19)20)25-10-3-2-4-15(25)9-11-27;1-29(27,28)14-6-4-13(5-7-14)22-17-10-16(23-18-15(20)11-21-25(17)18)24-19(12-26)8-2-3-9-19/h5-8,12-13,15,23,27H,2-4,9-11H2,1H3;4-7,10-11,22,26H,2-3,8-9,12H2,1H3,(H,23,24)
InChIKeyASJMJBJLQSEDIB-UHFFFAOYSA-N
MW974.80 g/mol
LogP6.74
Rot. Bonds12

About [1-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

[1-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (PubChem CID 157215602) has the molecular formula C39H46Br2N10O6S2 and a molecular weight of 974.80 g/mol. Its IUPAC name is [1-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.

Molecular Properties

Compound Name[1-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
PubChem CID157215602
Molecular FormulaC39H46Br2N10O6S2
Molecular Weight974.80 g/mol
Exact Mass972.14
IUPAC Name[1-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESCS(=O)(=O)c1ccc(Nc2cc(N3CCCCC3CCO)nc3c(Br)cnn23)cc1.CS(=O)(=O)c1ccc(Nc2cc(NC3(CO)CCCC3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H24BrN5O3S.C19H22BrN5O3S/c1-30(28,29)16-7-5-14(6-8-16)23-19-12-18(24-20-17(21)13-22-26(19)20)25-10-3-2-4-15(25)9-11-27;1-29(27,28)14-6-4-13(5-7-14)22-17-10-16(23-18-15(20)11-21-25(17)18)24-19(12-26)8-2-3-9-19/h5-8,12-13,15,23,27H,2-4,9-11H2,1H3;4-7,10-11,22,26H,2-3,8-9,12H2,1H3,(H,23,24)
InChIKeyASJMJBJLQSEDIB-UHFFFAOYSA-N
XLogP6.74
TPSA208.45 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.80
LogP ≤ 56.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze [1-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol with MolForge

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Related Compounds

2-[1-[3-Bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 10051413
[(2R)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 10073211
(2S)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
CID 10073323
[1-[[3-Bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol
CID 10367866
[(1S,2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
CID 10368464
[(1R,2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
CID 10368465
[(2S)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 10389800
(2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
CID 10389872
[1-[3-Bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
CID 10435272
2-[(2S)-1-[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol
CID 11293722
[1-[3-Bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 21035689
Methyl 4-[[3-bromo-5-[2-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonate
CID 57632343

Frequently Asked Questions

What is the IUPAC name of [1-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The IUPAC name of [1-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (CID 157215602) is [1-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.
What is the SMILES notation for [1-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The canonical SMILES for [1-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is CS(=O)(=O)c1ccc(Nc2cc(N3CCCCC3CCO)nc3c(Br)cnn23)cc1.CS(=O)(=O)c1ccc(Nc2cc(NC3(CO)CCCC3)nc3c(Br)cnn23)cc1.
What is the InChIKey of [1-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The InChIKey is ASJMJBJLQSEDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O3S.C19H22BrN5O3S/c1-30(28,29)16-7-5-14(6-8-16)23-19-12-18(24-20-17(21)13-22-26(19)20)25-10-3-2-4-15(25)9-11-27;1-29(27,28)14-6-4-13(5-7-14)22-17-10-16(23-18-15(20)11-21-25(17)18)24-19(12-26)8-2-3-9-19/h5-8,12-13,15,23,27H,2-4,9-11H2,1H3;4-7,10-11,22,26H,2-3,8-9,12H2,1H3,(H,23,24).
What are the key properties of [1-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
[1-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol has a molecular weight of 974.80 g/mol, XLogP of 6.74, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 157215602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).