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

C39H46BBrN10O6S2 — CID 142876603

IUPAC[1-[3-bromo-7-[3-[[5-[[1-(hydroxymethyl)cyclopentyl]amino]-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]-methylboranyl]-4-methylsulfonylanilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
SMILESCB(c1cc(Nc2cc(N3CCCCC3CO)nc3c(Br)cnn23)ccc1S(C)(=O)=O)c1cnn2c(Nc3ccc(S(C)(=O)=O)cc3)cc(NC3(CO)CCCC3)nc12
InChIInChI=1S/C39H46BBrN10O6S2/c1-40(30-21-42-50-35(44-25-9-12-28(13-10-25)58(2,54)55)19-33(46-37(30)50)48-39(24-53)15-5-6-16-39)29-18-26(11-14-32(29)59(3,56)57)45-36-20-34(47-38-31(41)22-43-51(36)38)49-17-7-4-8-27(49)23-52/h9-14,18-22,27,44-45,52-53H,4-8,15-17,23-24H2,1-3H3,(H,46,48)
InChIKeyPNGHVYOBQJXMKC-UHFFFAOYSA-N
MW905.71 g/mol
LogP4.14
Rot. Bonds13

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

[1-[3-bromo-7-[3-[[5-[[1-(hydroxymethyl)cyclopentyl]amino]-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]-methylboranyl]-4-methylsulfonylanilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol (PubChem CID 142876603) has the molecular formula C39H46BBrN10O6S2 and a molecular weight of 905.71 g/mol. Its IUPAC name is [1-[3-bromo-7-[3-[[5-[[1-(hydroxymethyl)cyclopentyl]amino]-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]-methylboranyl]-4-methylsulfonylanilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[3-bromo-7-[3-[[5-[[1-(hydroxymethyl)cyclopentyl]amino]-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]-methylboranyl]-4-methylsulfonylanilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
PubChem CID142876603
Molecular FormulaC39H46BBrN10O6S2
Molecular Weight905.71 g/mol
Exact Mass904.23
IUPAC Name[1-[3-bromo-7-[3-[[5-[[1-(hydroxymethyl)cyclopentyl]amino]-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]-methylboranyl]-4-methylsulfonylanilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
SMILESCB(c1cc(Nc2cc(N3CCCCC3CO)nc3c(Br)cnn23)ccc1S(C)(=O)=O)c1cnn2c(Nc3ccc(S(C)(=O)=O)cc3)cc(NC3(CO)CCCC3)nc12
InChIInChI=1S/C39H46BBrN10O6S2/c1-40(30-21-42-50-35(44-25-9-12-28(13-10-25)58(2,54)55)19-33(46-37(30)50)48-39(24-53)15-5-6-16-39)29-18-26(11-14-32(29)59(3,56)57)45-36-20-34(47-38-31(41)22-43-51(36)38)49-17-7-4-8-27(49)23-52/h9-14,18-22,27,44-45,52-53H,4-8,15-17,23-24H2,1-3H3,(H,46,48)
InChIKeyPNGHVYOBQJXMKC-UHFFFAOYSA-N
XLogP4.14
TPSA208.45 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.71
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [1-[3-bromo-7-[3-[[5-[[1-(hydroxymethyl)cyclopentyl]amino]-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]-methylboranyl]-4-methylsulfonylanilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol 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
[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
methyl 4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonate
CID 57632345

Frequently Asked Questions

What is the IUPAC name of [1-[3-bromo-7-[3-[[5-[[1-(hydroxymethyl)cyclopentyl]amino]-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]-methylboranyl]-4-methylsulfonylanilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol?
The IUPAC name of [1-[3-bromo-7-[3-[[5-[[1-(hydroxymethyl)cyclopentyl]amino]-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]-methylboranyl]-4-methylsulfonylanilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol (CID 142876603) is [1-[3-bromo-7-[3-[[5-[[1-(hydroxymethyl)cyclopentyl]amino]-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]-methylboranyl]-4-methylsulfonylanilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol.
What is the SMILES notation for [1-[3-bromo-7-[3-[[5-[[1-(hydroxymethyl)cyclopentyl]amino]-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]-methylboranyl]-4-methylsulfonylanilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol?
The canonical SMILES for [1-[3-bromo-7-[3-[[5-[[1-(hydroxymethyl)cyclopentyl]amino]-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]-methylboranyl]-4-methylsulfonylanilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol is CB(c1cc(Nc2cc(N3CCCCC3CO)nc3c(Br)cnn23)ccc1S(C)(=O)=O)c1cnn2c(Nc3ccc(S(C)(=O)=O)cc3)cc(NC3(CO)CCCC3)nc12.
What is the InChIKey of [1-[3-bromo-7-[3-[[5-[[1-(hydroxymethyl)cyclopentyl]amino]-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]-methylboranyl]-4-methylsulfonylanilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol?
The InChIKey is PNGHVYOBQJXMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46BBrN10O6S2/c1-40(30-21-42-50-35(44-25-9-12-28(13-10-25)58(2,54)55)19-33(46-37(30)50)48-39(24-53)15-5-6-16-39)29-18-26(11-14-32(29)59(3,56)57)45-36-20-34(47-38-31(41)22-43-51(36)38)49-17-7-4-8-27(49)23-52/h9-14,18-22,27,44-45,52-53H,4-8,15-17,23-24H2,1-3H3,(H,46,48).
What are the key properties of [1-[3-bromo-7-[3-[[5-[[1-(hydroxymethyl)cyclopentyl]amino]-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]-methylboranyl]-4-methylsulfonylanilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol?
[1-[3-bromo-7-[3-[[5-[[1-(hydroxymethyl)cyclopentyl]amino]-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]-methylboranyl]-4-methylsulfonylanilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol has a molecular weight of 905.71 g/mol, XLogP of 4.14, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-bromo-7-[3-[[5-[[1-(hydroxymethyl)cyclopentyl]amino]-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]-methylboranyl]-4-methylsulfonylanilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol is sourced from PubChem (CID 142876603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).