(E)-3-amino-N'-cyclohexylbut-2-enimidamide;3-bromo-5-N-(2-methylpropyl)-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;methanol

C46H65Br2N13O6S2 — CID 142876655

IUPAC(E)-3-amino-N'-cyclohexylbut-2-enimidamide;3-bromo-5-N-(2-methylpropyl)-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;methanol
SMILESC/C(N)=C\C(N)=N\C1CCCCC1.CC(C)CNc1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(Br)c2n1.CO.CO.CS(=O)(=O)c1ccc(Nc2cc(N3CCCC3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C17H18BrN5O2S.C17H20BrN5O2S.C10H19N3.2CH4O/c1-26(24,25)13-6-4-12(5-7-13)20-16-10-15(22-8-2-3-9-22)21-17-14(18)11-19-23(16)17;1-11(2)9-19-15-8-16(23-17(22-15)14(18)10-20-23)21-12-4-6-13(7-5-12)26(3,24)25;1-8(11)7-10(12)13-9-5-3-2-4-6-9;2*1-2/h4-7,10-11,20H,2-3,8-9H2,1H3;4-8,10-11,21H,9H2,1-3H3,(H,19,22);7,9H,2-6,11H2,1H3,(H2,12,13);2*2H,1H3/b;;8-7+;;
InChIKeyHNFVYCORVBADGK-YSODZBEXSA-N
MW1120.05 g/mol
LogP7.70
Rot. Bonds12

About (E)-3-amino-N'-cyclohexylbut-2-enimidamide;3-bromo-5-N-(2-methylpropyl)-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;methanol

(E)-3-amino-N'-cyclohexylbut-2-enimidamide;3-bromo-5-N-(2-methylpropyl)-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;methanol (PubChem CID 142876655) has the molecular formula C46H65Br2N13O6S2 and a molecular weight of 1120.05 g/mol. Its IUPAC name is (E)-3-amino-N'-cyclohexylbut-2-enimidamide;3-bromo-5-N-(2-methylpropyl)-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;methanol.

Molecular Properties

Compound Name(E)-3-amino-N'-cyclohexylbut-2-enimidamide;3-bromo-5-N-(2-methylpropyl)-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;methanol
PubChem CID142876655
Molecular FormulaC46H65Br2N13O6S2
Molecular Weight1120.05 g/mol
Exact Mass1117.30
IUPAC Name(E)-3-amino-N'-cyclohexylbut-2-enimidamide;3-bromo-5-N-(2-methylpropyl)-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;methanol
SMILESC/C(N)=C\C(N)=N\C1CCCCC1.CC(C)CNc1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(Br)c2n1.CO.CO.CS(=O)(=O)c1ccc(Nc2cc(N3CCCC3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C17H18BrN5O2S.C17H20BrN5O2S.C10H19N3.2CH4O/c1-26(24,25)13-6-4-12(5-7-13)20-16-10-15(22-8-2-3-9-22)21-17-14(18)11-19-23(16)17;1-11(2)9-19-15-8-16(23-17(22-15)14(18)10-20-23)21-12-4-6-13(7-5-12)26(3,24)25;1-8(11)7-10(12)13-9-5-3-2-4-6-9;2*1-2/h4-7,10-11,20H,2-3,8-9H2,1H3;4-8,10-11,21H,9H2,1-3H3,(H,19,22);7,9H,2-6,11H2,1H3,(H2,12,13);2*2H,1H3/b;;8-7+;;
InChIKeyHNFVYCORVBADGK-YSODZBEXSA-N
XLogP7.70
TPSA272.85 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001120.05
LogP ≤ 57.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (E)-3-amino-N'-cyclohexylbut-2-enimidamide;3-bromo-5-N-(2-methylpropyl)-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;methanol with MolForge

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Related Compounds

5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 11284129
3-bromo-N-(4-methylsulfonylphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 10026764
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
3-bromo-5-N-cyclohexyl-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 10253873
[(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
5-N-(4-aminocyclohexyl)-3-bromo-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 58938417
3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 71198267

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N'-cyclohexylbut-2-enimidamide;3-bromo-5-N-(2-methylpropyl)-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;methanol?
The IUPAC name of (E)-3-amino-N'-cyclohexylbut-2-enimidamide;3-bromo-5-N-(2-methylpropyl)-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;methanol (CID 142876655) is (E)-3-amino-N'-cyclohexylbut-2-enimidamide;3-bromo-5-N-(2-methylpropyl)-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;methanol.
What is the SMILES notation for (E)-3-amino-N'-cyclohexylbut-2-enimidamide;3-bromo-5-N-(2-methylpropyl)-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;methanol?
The canonical SMILES for (E)-3-amino-N'-cyclohexylbut-2-enimidamide;3-bromo-5-N-(2-methylpropyl)-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;methanol is C/C(N)=C\C(N)=N\C1CCCCC1.CC(C)CNc1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(Br)c2n1.CO.CO.CS(=O)(=O)c1ccc(Nc2cc(N3CCCC3)nc3c(Br)cnn23)cc1.
What is the InChIKey of (E)-3-amino-N'-cyclohexylbut-2-enimidamide;3-bromo-5-N-(2-methylpropyl)-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;methanol?
The InChIKey is HNFVYCORVBADGK-YSODZBEXSA-N. The full InChI is InChI=1S/C17H18BrN5O2S.C17H20BrN5O2S.C10H19N3.2CH4O/c1-26(24,25)13-6-4-12(5-7-13)20-16-10-15(22-8-2-3-9-22)21-17-14(18)11-19-23(16)17;1-11(2)9-19-15-8-16(23-17(22-15)14(18)10-20-23)21-12-4-6-13(7-5-12)26(3,24)25;1-8(11)7-10(12)13-9-5-3-2-4-6-9;2*1-2/h4-7,10-11,20H,2-3,8-9H2,1H3;4-8,10-11,21H,9H2,1-3H3,(H,19,22);7,9H,2-6,11H2,1H3,(H2,12,13);2*2H,1H3/b;;8-7+;;.
What are the key properties of (E)-3-amino-N'-cyclohexylbut-2-enimidamide;3-bromo-5-N-(2-methylpropyl)-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;methanol?
(E)-3-amino-N'-cyclohexylbut-2-enimidamide;3-bromo-5-N-(2-methylpropyl)-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;methanol has a molecular weight of 1120.05 g/mol, XLogP of 7.70, 12 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N'-cyclohexylbut-2-enimidamide;3-bromo-5-N-(2-methylpropyl)-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;methanol is sourced from PubChem (CID 142876655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).