5-tert-butylpyrimidine;1-fluoro-3-propan-2-ylbenzene;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpyrazole;4-methyl-1-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;4-propan-2-ylmorpholine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;4-propan-2-yl-1H-1,2,4-triazol-4-ium

C111H185FN23O+ — CID 157323304

IUPAC5-tert-butylpyrimidine;1-fluoro-3-propan-2-ylbenzene;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpyrazole;4-methyl-1-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;4-propan-2-ylmorpholine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;4-propan-2-yl-1H-1,2,4-triazol-4-ium
SMILESCC(C)(C)c1cncnc1.CC(C)N1CCCC1.CC(C)N1CCN(C)CC1.CC(C)N1CCOCC1.CC(C)[n+]1cn[nH]c1.CC(C)c1cccc(F)c1.CC(C)c1cccnc1.CC(C)c1ccn[nH]1.CC(C)c1ccncc1.CC(C)c1cnn(C)c1.CC(C)n1cccn1.Cc1cc(C(C)C)ccn1.Cc1ccc(C(C)C)cn1.Cc1cn(C(C)C)cn1.Cc1cnn(C(C)C)c1
InChIInChI=1S/C9H11F.2C9H13N.C8H12N2.C8H18N2.2C8H11N.3C7H12N2.C7H15NO.C7H15N.2C6H10N2.C5H9N3/c1-7(2)8-4-3-5-9(10)6-8;1-7(2)9-4-5-10-8(3)6-9;1-7(2)9-5-4-8(3)10-6-9;1-8(2,3)7-4-9-6-10-5-7;1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-6(2)7-4-8-9(3)5-7;1-6(2)9-4-7(3)8-5-9;1-6(2)9-5-7(3)4-8-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2)8-5-3-4-7-8;1-5(2)6-3-4-7-8-6;1-5(2)8-3-6-7-4-8/h3-7H,1-2H3;2*4-7H,1-3H3;4-6H,1-3H3;8H,4-7H2,1-3H3;2*3-7H,1-2H3;3*4-6H,1-3H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,7,8);3-5H,1-2H3/p+1
InChIKeyHOHGIGLDWIRYSJ-UHFFFAOYSA-O
MW1876.86 g/mol
LogP25.38
Rot. Bonds14

About 5-tert-butylpyrimidine;1-fluoro-3-propan-2-ylbenzene;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpyrazole;4-methyl-1-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;4-propan-2-ylmorpholine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;4-propan-2-yl-1H-1,2,4-triazol-4-ium

5-tert-butylpyrimidine;1-fluoro-3-propan-2-ylbenzene;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpyrazole;4-methyl-1-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;4-propan-2-ylmorpholine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;4-propan-2-yl-1H-1,2,4-triazol-4-ium (PubChem CID 157323304) has the molecular formula C111H185FN23O+ and a molecular weight of 1876.86 g/mol. Its IUPAC name is 5-tert-butylpyrimidine;1-fluoro-3-propan-2-ylbenzene;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpyrazole;4-methyl-1-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;4-propan-2-ylmorpholine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;4-propan-2-yl-1H-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name5-tert-butylpyrimidine;1-fluoro-3-propan-2-ylbenzene;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpyrazole;4-methyl-1-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;4-propan-2-ylmorpholine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;4-propan-2-yl-1H-1,2,4-triazol-4-ium
PubChem CID157323304
Molecular FormulaC111H185FN23O+
Molecular Weight1876.86 g/mol
Exact Mass1875.51
IUPAC Name5-tert-butylpyrimidine;1-fluoro-3-propan-2-ylbenzene;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpyrazole;4-methyl-1-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;4-propan-2-ylmorpholine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;4-propan-2-yl-1H-1,2,4-triazol-4-ium
SMILESCC(C)(C)c1cncnc1.CC(C)N1CCCC1.CC(C)N1CCN(C)CC1.CC(C)N1CCOCC1.CC(C)[n+]1cn[nH]c1.CC(C)c1cccc(F)c1.CC(C)c1cccnc1.CC(C)c1ccn[nH]1.CC(C)c1ccncc1.CC(C)c1cnn(C)c1.CC(C)n1cccn1.Cc1cc(C(C)C)ccn1.Cc1ccc(C(C)C)cn1.Cc1cn(C(C)C)cn1.Cc1cnn(C(C)C)c1
InChIInChI=1S/C9H11F.2C9H13N.C8H12N2.C8H18N2.2C8H11N.3C7H12N2.C7H15NO.C7H15N.2C6H10N2.C5H9N3/c1-7(2)8-4-3-5-9(10)6-8;1-7(2)9-4-5-10-8(3)6-9;1-7(2)9-5-4-8(3)10-6-9;1-8(2,3)7-4-9-6-10-5-7;1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-6(2)7-4-8-9(3)5-7;1-6(2)9-4-7(3)8-5-9;1-6(2)9-5-7(3)4-8-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2)8-5-3-4-7-8;1-5(2)6-3-4-7-8-6;1-5(2)8-3-6-7-4-8/h3-7H,1-2H3;2*4-7H,1-3H3;4-6H,1-3H3;8H,4-7H2,1-3H3;2*3-7H,1-2H3;3*4-6H,1-3H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,7,8);3-5H,1-2H3/p+1
InChIKeyHOHGIGLDWIRYSJ-UHFFFAOYSA-O
XLogP25.38
TPSA232.05 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001876.86
LogP ≤ 525.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-tert-butylpyrimidine;1-fluoro-3-propan-2-ylbenzene;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpyrazole;4-methyl-1-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;4-propan-2-ylmorpholine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;4-propan-2-yl-1H-1,2,4-triazol-4-ium with MolForge

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Launch Full Analysis

Related Compounds

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4-[3-fluoro-5-[2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-imidazo[4,5-c]pyridin-7-yl]phenyl]morpholine
CID 90078667
(3R)-3-methyl-4-[4-piperidin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;(3R)-3-methyl-4-[8-(1H-pyrazol-5-yl)-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,7-naphthyridin-2-yl]morpholine
CID 118869516
2-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]-1-(1H-pyrazol-5-ylmethyl)pyrrolidin-2-yl]cyclopentyl]-6-[1-(oxetan-3-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 123924452
5-[(dimethylamino)methyl]-2-fluoro-N-[[5-(6-methyl-2-pyridinyl)-4-[2-[2-[[3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]phenyl]methylamino]ethoxy]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-imidazol-2-yl]methyl]aniline
CID 132035496
4-[[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]morpholine
CID 136227840
4-[3-fluoro-5-[2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]morpholine
CID 136227852
4-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]morpholine
CID 136507012
4-[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]morpholine
CID 136507013
4-[3-fluoro-5-[2-[5-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]morpholine
CID 136507015
4-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]morpholine
CID 136507018
4-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine
CID 136507019

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylpyrimidine;1-fluoro-3-propan-2-ylbenzene;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpyrazole;4-methyl-1-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;4-propan-2-ylmorpholine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;4-propan-2-yl-1H-1,2,4-triazol-4-ium?
The IUPAC name of 5-tert-butylpyrimidine;1-fluoro-3-propan-2-ylbenzene;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpyrazole;4-methyl-1-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;4-propan-2-ylmorpholine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;4-propan-2-yl-1H-1,2,4-triazol-4-ium (CID 157323304) is 5-tert-butylpyrimidine;1-fluoro-3-propan-2-ylbenzene;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpyrazole;4-methyl-1-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;4-propan-2-ylmorpholine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;4-propan-2-yl-1H-1,2,4-triazol-4-ium.
What is the SMILES notation for 5-tert-butylpyrimidine;1-fluoro-3-propan-2-ylbenzene;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpyrazole;4-methyl-1-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;4-propan-2-ylmorpholine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;4-propan-2-yl-1H-1,2,4-triazol-4-ium?
The canonical SMILES for 5-tert-butylpyrimidine;1-fluoro-3-propan-2-ylbenzene;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpyrazole;4-methyl-1-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;4-propan-2-ylmorpholine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;4-propan-2-yl-1H-1,2,4-triazol-4-ium is CC(C)(C)c1cncnc1.CC(C)N1CCCC1.CC(C)N1CCN(C)CC1.CC(C)N1CCOCC1.CC(C)[n+]1cn[nH]c1.CC(C)c1cccc(F)c1.CC(C)c1cccnc1.CC(C)c1ccn[nH]1.CC(C)c1ccncc1.CC(C)c1cnn(C)c1.CC(C)n1cccn1.Cc1cc(C(C)C)ccn1.Cc1ccc(C(C)C)cn1.Cc1cn(C(C)C)cn1.Cc1cnn(C(C)C)c1.
What is the InChIKey of 5-tert-butylpyrimidine;1-fluoro-3-propan-2-ylbenzene;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpyrazole;4-methyl-1-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;4-propan-2-ylmorpholine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;4-propan-2-yl-1H-1,2,4-triazol-4-ium?
The InChIKey is HOHGIGLDWIRYSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11F.2C9H13N.C8H12N2.C8H18N2.2C8H11N.3C7H12N2.C7H15NO.C7H15N.2C6H10N2.C5H9N3/c1-7(2)8-4-3-5-9(10)6-8;1-7(2)9-4-5-10-8(3)6-9;1-7(2)9-5-4-8(3)10-6-9;1-8(2,3)7-4-9-6-10-5-7;1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-6(2)7-4-8-9(3)5-7;1-6(2)9-4-7(3)8-5-9;1-6(2)9-5-7(3)4-8-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2)8-5-3-4-7-8;1-5(2)6-3-4-7-8-6;1-5(2)8-3-6-7-4-8/h3-7H,1-2H3;2*4-7H,1-3H3;4-6H,1-3H3;8H,4-7H2,1-3H3;2*3-7H,1-2H3;3*4-6H,1-3H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,7,8);3-5H,1-2H3/p+1.
What are the key properties of 5-tert-butylpyrimidine;1-fluoro-3-propan-2-ylbenzene;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpyrazole;4-methyl-1-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;4-propan-2-ylmorpholine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;4-propan-2-yl-1H-1,2,4-triazol-4-ium?
5-tert-butylpyrimidine;1-fluoro-3-propan-2-ylbenzene;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpyrazole;4-methyl-1-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;4-propan-2-ylmorpholine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;4-propan-2-yl-1H-1,2,4-triazol-4-ium has a molecular weight of 1876.86 g/mol, XLogP of 25.38, 14 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylpyrimidine;1-fluoro-3-propan-2-ylbenzene;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpyrazole;4-methyl-1-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;4-propan-2-ylmorpholine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;4-propan-2-yl-1H-1,2,4-triazol-4-ium is sourced from PubChem (CID 157323304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).