5-bromo-2-(4-methylhex-1-en-2-yl)pyridine;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;N-methoxy-N,3-dimethylpentanamide;3-(2-methylbutyl)-7H-tetrazolo[1,2-a]pyridazin-4-ium-7-ide;4-[3-[(2S)-2-methylbutyl]tetrazolo[1,2-a]pyridazin-4-ium-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;yttrium

C66H98BBrClN20O4Y+ — CID 158391513

IUPAC5-bromo-2-(4-methylhex-1-en-2-yl)pyridine;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;N-methoxy-N,3-dimethylpentanamide;3-(2-methylbutyl)-7H-tetrazolo[1,2-a]pyridazin-4-ium-7-ide;4-[3-[(2S)-2-methylbutyl]tetrazolo[1,2-a]pyridazin-4-ium-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;yttrium
SMILESC=C(CC(C)CC)c1ccc(Br)cn1.CC(C)(C)B1OC(C)(C)C(C)(C)O1.CCC(C)CC(=O)N(C)OC.CCC(C)Cc1nnn2c[c-]cc[n+]12.CC[C@H](C)Cc1nnn2cc(-c3ccnc(Nc4ccnn4C)n3)cc[n+]12.Cn1nccc1Nc1nccc(Cl)n1.[Y]
InChIInChI=1S/C18H22N9.C12H16BrN.C10H21BO2.C10H14N4.C8H8ClN5.C8H17NO2.Y/c1-4-13(2)11-17-23-24-27-12-14(7-10-26(17)27)15-5-8-19-18(21-15)22-16-6-9-20-25(16)3;1-4-9(2)7-10(3)12-6-5-11(13)8-14-12;1-8(2,3)11-12-9(4,5)10(6,7)13-11;1-3-9(2)8-10-11-12-14-7-5-4-6-13(10)14;1-14-7(3-5-11-14)13-8-10-4-2-6(9)12-8;1-5-7(2)6-8(10)9(3)11-4;/h5-10,12-13H,4,11H2,1-3H3,(H,19,21,22);5-6,8-9H,3-4,7H2,1-2H3;1-7H3;4,6-7,9H,3,8H2,1-2H3;2-5H,1H3,(H,10,12,13);7H,5-6H2,1-4H3;/q+1;;;;;;/t13-;;;;;;/m0....../s1
InChIKeyCIPHFZZREOGSIO-DTSSWESASA-N
MW1450.72 g/mol
LogP12.76
Rot. Bonds19

About 5-bromo-2-(4-methylhex-1-en-2-yl)pyridine;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;N-methoxy-N,3-dimethylpentanamide;3-(2-methylbutyl)-7H-tetrazolo[1,2-a]pyridazin-4-ium-7-ide;4-[3-[(2S)-2-methylbutyl]tetrazolo[1,2-a]pyridazin-4-ium-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;yttrium

5-bromo-2-(4-methylhex-1-en-2-yl)pyridine;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;N-methoxy-N,3-dimethylpentanamide;3-(2-methylbutyl)-7H-tetrazolo[1,2-a]pyridazin-4-ium-7-ide;4-[3-[(2S)-2-methylbutyl]tetrazolo[1,2-a]pyridazin-4-ium-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;yttrium (PubChem CID 158391513) has the molecular formula C66H98BBrClN20O4Y+ and a molecular weight of 1450.72 g/mol. Its IUPAC name is 5-bromo-2-(4-methylhex-1-en-2-yl)pyridine;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;N-methoxy-N,3-dimethylpentanamide;3-(2-methylbutyl)-7H-tetrazolo[1,2-a]pyridazin-4-ium-7-ide;4-[3-[(2S)-2-methylbutyl]tetrazolo[1,2-a]pyridazin-4-ium-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;yttrium.

Molecular Properties

Compound Name5-bromo-2-(4-methylhex-1-en-2-yl)pyridine;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;N-methoxy-N,3-dimethylpentanamide;3-(2-methylbutyl)-7H-tetrazolo[1,2-a]pyridazin-4-ium-7-ide;4-[3-[(2S)-2-methylbutyl]tetrazolo[1,2-a]pyridazin-4-ium-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;yttrium
PubChem CID158391513
Molecular FormulaC66H98BBrClN20O4Y+
Molecular Weight1450.72 g/mol
Exact Mass1448.61
IUPAC Name5-bromo-2-(4-methylhex-1-en-2-yl)pyridine;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;N-methoxy-N,3-dimethylpentanamide;3-(2-methylbutyl)-7H-tetrazolo[1,2-a]pyridazin-4-ium-7-ide;4-[3-[(2S)-2-methylbutyl]tetrazolo[1,2-a]pyridazin-4-ium-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;yttrium
SMILESC=C(CC(C)CC)c1ccc(Br)cn1.CC(C)(C)B1OC(C)(C)C(C)(C)O1.CCC(C)CC(=O)N(C)OC.CCC(C)Cc1nnn2c[c-]cc[n+]12.CC[C@H](C)Cc1nnn2cc(-c3ccnc(Nc4ccnn4C)n3)cc[n+]12.Cn1nccc1Nc1nccc(Cl)n1.[Y]
InChIInChI=1S/C18H22N9.C12H16BrN.C10H21BO2.C10H14N4.C8H8ClN5.C8H17NO2.Y/c1-4-13(2)11-17-23-24-27-12-14(7-10-26(17)27)15-5-8-19-18(21-15)22-16-6-9-20-25(16)3;1-4-9(2)7-10(3)12-6-5-11(13)8-14-12;1-8(2,3)11-12-9(4,5)10(6,7)13-11;1-3-9(2)8-10-11-12-14-7-5-4-6-13(10)14;1-14-7(3-5-11-14)13-8-10-4-2-6(9)12-8;1-5-7(2)6-8(10)9(3)11-4;/h5-10,12-13H,4,11H2,1-3H3,(H,19,21,22);5-6,8-9H,3-4,7H2,1-2H3;1-7H3;4,6-7,9H,3,8H2,1-2H3;2-5H,1H3,(H,10,12,13);7H,5-6H2,1-4H3;/q+1;;;;;;/t13-;;;;;;/m0....../s1
InChIKeyCIPHFZZREOGSIO-DTSSWESASA-N
XLogP12.76
TPSA240.73 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001450.72
LogP ≤ 512.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-bromo-2-(4-methylhex-1-en-2-yl)pyridine;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;N-methoxy-N,3-dimethylpentanamide;3-(2-methylbutyl)-7H-tetrazolo[1,2-a]pyridazin-4-ium-7-ide;4-[3-[(2S)-2-methylbutyl]tetrazolo[1,2-a]pyridazin-4-ium-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;yttrium with MolForge

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Related Compounds

7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-bromo-1-propan-2-ylpyrrolo[2,3-b]pyridine;3-bromo-1H-pyrrolo[2,3-b]pyridine;2-iodopropane;bis(1-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine);1H-pyrrolo[2,3-b]pyridine
CID 157913615
4-bromo-N-(3-ethyl-1-methylpyrazol-5-yl)pyridin-2-amine;2-(2-chloro-3-pyridinyl)-1-[5-[2-[(3-ethyl-1-methylpyrazol-5-yl)amino]-4-pyridinyl]-7-fluoro-2,3-dihydroindol-1-yl]ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone
CID 158814526
2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-butylpyrimidin-2-amine;1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone
CID 158977904
N-[6-[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide;N-[6-[1-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160528409
5-(4-bromo-1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine;4-[1-propan-2-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 161075251
7-[Benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 161250267
3-bromopyrazolo[1,5-a]pyrimidine;4-bromo-2H-pyrrol-5-amine;3-(6-chloropyrimidin-4-yl)pyrazolo[1,5-a]pyrimidine;3-[6-[(2R)-2-(4-fluorophenyl)pentyl]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine;methane;2H-pyrrol-5-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine
CID 161451901
6-bromo-2-[(1R)-1-(3-chlorophenyl)propyl]-3,4-dihydropyrrolo[1,2-c]pyrimidin-1-one;(1R)-N-[2-(4-bromo-1H-pyrrol-2-yl)ethyl]-1-(3-chlorophenyl)propan-1-amine;2-[(1R)-1-(3-chlorophenyl)propyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-c]pyrimidin-1-one;2-[(1R)-1-(3-chlorophenyl)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-c]pyrimidin-1-one
CID 165026752
7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-bromo-1-propan-2-ylpyrrolo[2,3-b]pyridine;3-bromo-1H-pyrrolo[2,3-b]pyridine;2-methylpropane;bis(1-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine);1H-pyrrolo[2,3-b]pyridine
CID 167577862
tert-butyl 4-(4-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate;tert-butyl 4-[5-chloro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 167686512

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methylhex-1-en-2-yl)pyridine;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;N-methoxy-N,3-dimethylpentanamide;3-(2-methylbutyl)-7H-tetrazolo[1,2-a]pyridazin-4-ium-7-ide;4-[3-[(2S)-2-methylbutyl]tetrazolo[1,2-a]pyridazin-4-ium-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;yttrium?
The IUPAC name of 5-bromo-2-(4-methylhex-1-en-2-yl)pyridine;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;N-methoxy-N,3-dimethylpentanamide;3-(2-methylbutyl)-7H-tetrazolo[1,2-a]pyridazin-4-ium-7-ide;4-[3-[(2S)-2-methylbutyl]tetrazolo[1,2-a]pyridazin-4-ium-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;yttrium (CID 158391513) is 5-bromo-2-(4-methylhex-1-en-2-yl)pyridine;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;N-methoxy-N,3-dimethylpentanamide;3-(2-methylbutyl)-7H-tetrazolo[1,2-a]pyridazin-4-ium-7-ide;4-[3-[(2S)-2-methylbutyl]tetrazolo[1,2-a]pyridazin-4-ium-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;yttrium.
What is the SMILES notation for 5-bromo-2-(4-methylhex-1-en-2-yl)pyridine;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;N-methoxy-N,3-dimethylpentanamide;3-(2-methylbutyl)-7H-tetrazolo[1,2-a]pyridazin-4-ium-7-ide;4-[3-[(2S)-2-methylbutyl]tetrazolo[1,2-a]pyridazin-4-ium-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;yttrium?
The canonical SMILES for 5-bromo-2-(4-methylhex-1-en-2-yl)pyridine;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;N-methoxy-N,3-dimethylpentanamide;3-(2-methylbutyl)-7H-tetrazolo[1,2-a]pyridazin-4-ium-7-ide;4-[3-[(2S)-2-methylbutyl]tetrazolo[1,2-a]pyridazin-4-ium-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;yttrium is C=C(CC(C)CC)c1ccc(Br)cn1.CC(C)(C)B1OC(C)(C)C(C)(C)O1.CCC(C)CC(=O)N(C)OC.CCC(C)Cc1nnn2c[c-]cc[n+]12.CC[C@H](C)Cc1nnn2cc(-c3ccnc(Nc4ccnn4C)n3)cc[n+]12.Cn1nccc1Nc1nccc(Cl)n1.[Y].
What is the InChIKey of 5-bromo-2-(4-methylhex-1-en-2-yl)pyridine;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;N-methoxy-N,3-dimethylpentanamide;3-(2-methylbutyl)-7H-tetrazolo[1,2-a]pyridazin-4-ium-7-ide;4-[3-[(2S)-2-methylbutyl]tetrazolo[1,2-a]pyridazin-4-ium-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;yttrium?
The InChIKey is CIPHFZZREOGSIO-DTSSWESASA-N. The full InChI is InChI=1S/C18H22N9.C12H16BrN.C10H21BO2.C10H14N4.C8H8ClN5.C8H17NO2.Y/c1-4-13(2)11-17-23-24-27-12-14(7-10-26(17)27)15-5-8-19-18(21-15)22-16-6-9-20-25(16)3;1-4-9(2)7-10(3)12-6-5-11(13)8-14-12;1-8(2,3)11-12-9(4,5)10(6,7)13-11;1-3-9(2)8-10-11-12-14-7-5-4-6-13(10)14;1-14-7(3-5-11-14)13-8-10-4-2-6(9)12-8;1-5-7(2)6-8(10)9(3)11-4;/h5-10,12-13H,4,11H2,1-3H3,(H,19,21,22);5-6,8-9H,3-4,7H2,1-2H3;1-7H3;4,6-7,9H,3,8H2,1-2H3;2-5H,1H3,(H,10,12,13);7H,5-6H2,1-4H3;/q+1;;;;;;/t13-;;;;;;/m0....../s1.
What are the key properties of 5-bromo-2-(4-methylhex-1-en-2-yl)pyridine;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;N-methoxy-N,3-dimethylpentanamide;3-(2-methylbutyl)-7H-tetrazolo[1,2-a]pyridazin-4-ium-7-ide;4-[3-[(2S)-2-methylbutyl]tetrazolo[1,2-a]pyridazin-4-ium-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;yttrium?
5-bromo-2-(4-methylhex-1-en-2-yl)pyridine;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;N-methoxy-N,3-dimethylpentanamide;3-(2-methylbutyl)-7H-tetrazolo[1,2-a]pyridazin-4-ium-7-ide;4-[3-[(2S)-2-methylbutyl]tetrazolo[1,2-a]pyridazin-4-ium-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;yttrium has a molecular weight of 1450.72 g/mol, XLogP of 12.76, 19 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methylhex-1-en-2-yl)pyridine;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;N-methoxy-N,3-dimethylpentanamide;3-(2-methylbutyl)-7H-tetrazolo[1,2-a]pyridazin-4-ium-7-ide;4-[3-[(2S)-2-methylbutyl]tetrazolo[1,2-a]pyridazin-4-ium-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;yttrium is sourced from PubChem (CID 158391513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).