1-[5-amino-7-chloro-3-(cyclohexylamino)-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-5,7-dimethyl-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;dichloride

C40H48Cl3N11O2 — CID 142092841

IUPAC1-[5-amino-7-chloro-3-(cyclohexylamino)-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-5,7-dimethyl-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;dichloride
SMILESCC(=O)n1c(-c2ccccn2)c(NC2CCCCC2)[n+]2c(C)cc(C)nc12.CC(=O)n1c(-c2ccccn2)c(NC2CCCCC2)[n+]2c(N)cc(Cl)nc12.[Cl-].[Cl-]
InChIInChI=1S/C21H26N5O.C19H21ClN6O.2ClH/c1-14-13-15(2)25-20(24-17-9-5-4-6-10-17)19(18-11-7-8-12-22-18)26(16(3)27)21(25)23-14;1-12(27)25-17(14-9-5-6-10-22-14)18(23-13-7-3-2-4-8-13)26-16(21)11-15(20)24-19(25)26;;/h7-8,11-13,17,24H,4-6,9-10H2,1-3H3;5-6,9-11,13,21H,2-4,7-8H2,1H3,(H,22,23);2*1H/q+1;;;/p-1
InChIKeyNSTWKKOPAXEKOD-UHFFFAOYSA-M
MW821.26 g/mol
LogP1.04
Rot. Bonds6

About 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-5,7-dimethyl-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;dichloride

1-[5-amino-7-chloro-3-(cyclohexylamino)-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-5,7-dimethyl-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;dichloride (PubChem CID 142092841) has the molecular formula C40H48Cl3N11O2 and a molecular weight of 821.26 g/mol. Its IUPAC name is 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-5,7-dimethyl-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;dichloride.

Molecular Properties

Compound Name1-[5-amino-7-chloro-3-(cyclohexylamino)-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-5,7-dimethyl-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;dichloride
PubChem CID142092841
Molecular FormulaC40H48Cl3N11O2
Molecular Weight821.26 g/mol
Exact Mass819.31
IUPAC Name1-[5-amino-7-chloro-3-(cyclohexylamino)-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-5,7-dimethyl-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;dichloride
SMILESCC(=O)n1c(-c2ccccn2)c(NC2CCCCC2)[n+]2c(C)cc(C)nc12.CC(=O)n1c(-c2ccccn2)c(NC2CCCCC2)[n+]2c(N)cc(Cl)nc12.[Cl-].[Cl-]
InChIInChI=1S/C21H26N5O.C19H21ClN6O.2ClH/c1-14-13-15(2)25-20(24-17-9-5-4-6-10-17)19(18-11-7-8-12-22-18)26(16(3)27)21(25)23-14;1-12(27)25-17(14-9-5-6-10-22-14)18(23-13-7-3-2-4-8-13)26-16(21)11-15(20)24-19(25)26;;/h7-8,11-13,17,24H,4-6,9-10H2,1-3H3;5-6,9-11,13,21H,2-4,7-8H2,1H3,(H,22,23);2*1H/q+1;;;/p-1
InChIKeyNSTWKKOPAXEKOD-UHFFFAOYSA-M
XLogP1.04
TPSA153.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.26
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-5,7-dimethyl-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;dichloride with MolForge

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Related Compounds

1-[4-[8-Anilino-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 162356165
1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]propan-1-one
CID 168272420
4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-ethylpiperidine-1-carboxamide
CID 44440215
3-[[3-(Butylamino)-7-chloroimidazo[1,2-a]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 118737726
3-[[7-Chloro-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 118737727
1-[4-[4-[(5-Chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 127051599
1-[4-[4-[(5-Chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone
CID 127051601
1-[4-[4-[(5-Chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]piperidin-1-yl]ethanone
CID 127051618
1-[4-[4-[(5-Chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]ethanone
CID 127051619
1-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-pyridin-2-ylurea
CID 155537659
1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]ethanone
CID 162644866
N-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
CID 86763935

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-5,7-dimethyl-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;dichloride?
The IUPAC name of 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-5,7-dimethyl-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;dichloride (CID 142092841) is 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-5,7-dimethyl-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;dichloride.
What is the SMILES notation for 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-5,7-dimethyl-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;dichloride?
The canonical SMILES for 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-5,7-dimethyl-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;dichloride is CC(=O)n1c(-c2ccccn2)c(NC2CCCCC2)[n+]2c(C)cc(C)nc12.CC(=O)n1c(-c2ccccn2)c(NC2CCCCC2)[n+]2c(N)cc(Cl)nc12.[Cl-].[Cl-].
What is the InChIKey of 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-5,7-dimethyl-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;dichloride?
The InChIKey is NSTWKKOPAXEKOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26N5O.C19H21ClN6O.2ClH/c1-14-13-15(2)25-20(24-17-9-5-4-6-10-17)19(18-11-7-8-12-22-18)26(16(3)27)21(25)23-14;1-12(27)25-17(14-9-5-6-10-22-14)18(23-13-7-3-2-4-8-13)26-16(21)11-15(20)24-19(25)26;;/h7-8,11-13,17,24H,4-6,9-10H2,1-3H3;5-6,9-11,13,21H,2-4,7-8H2,1H3,(H,22,23);2*1H/q+1;;;/p-1.
What are the key properties of 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-5,7-dimethyl-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;dichloride?
1-[5-amino-7-chloro-3-(cyclohexylamino)-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-5,7-dimethyl-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;dichloride has a molecular weight of 821.26 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-5,7-dimethyl-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;dichloride is sourced from PubChem (CID 142092841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).