2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile

C19H19FN7O+ — CID 140604853

IUPAC2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(Nc2nc(-c3c[nH]c4ccc(F)c[n+]34)ncc2N=O)CC1
InChIInChI=1S/C19H18FN7O/c20-13-3-6-17-22-10-16(27(17)11-13)19-23-9-15(26-28)18(25-19)24-14-4-1-12(2-5-14)7-8-21/h3,6,9-12,14H,1-2,4-5,7H2,(H,23,24,25,28)/p+1
InChIKeyIZWNYTAVKAOTRC-UHFFFAOYSA-O
MW380.41 g/mol
LogP3.63
Rot. Bonds5

About 2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile

2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile (PubChem CID 140604853) has the molecular formula C19H19FN7O+ and a molecular weight of 380.41 g/mol. Its IUPAC name is 2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile
PubChem CID140604853
Molecular FormulaC19H19FN7O+
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(Nc2nc(-c3c[nH]c4ccc(F)c[n+]34)ncc2N=O)CC1
InChIInChI=1S/C19H18FN7O/c20-13-3-6-17-22-10-16(27(17)11-13)19-23-9-15(26-28)18(25-19)24-14-4-1-12(2-5-14)7-8-21/h3,6,9-12,14H,1-2,4-5,7H2,(H,23,24,25,28)/p+1
InChIKeyIZWNYTAVKAOTRC-UHFFFAOYSA-O
XLogP3.63
TPSA110.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(7-((Dimethylamino)methyl)-2-(4-fluorophenyl)imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-amine
CID 10133248
(7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo(1,2-a:4,5-c')dipyridin-7-amine
CID 15953860
6-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538774
4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyridine
CID 11011717
1-(1-Benzylpiperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973425
Cyclopentyl-{4-[2-(4-fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-amine
CID 9826083
{4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-(1-phenyl-ethyl)-amine
CID 9957918
4-(7-((dimethylamino)methyl)-2-(4-fluorophenyl)H-imidazo[1,2-a]pyridin-3-yl)-N-((S)-1-phenylethyl)pyrimidin-2-amine
CID 10162057
4-{7-[2-(Dimethylamino)ethyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
CID 10339487
4-[2-(2,4-Difluorophenyl)-7-dimethylaminomethylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 23727894
(2,4-Difluorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744104
(2,5-Difluorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744105

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile (CID 140604853) is 2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile is N#CCC1CCC(Nc2nc(-c3c[nH]c4ccc(F)c[n+]34)ncc2N=O)CC1.
What is the InChIKey of 2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile?
The InChIKey is IZWNYTAVKAOTRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18FN7O/c20-13-3-6-17-22-10-16(27(17)11-13)19-23-9-15(26-28)18(25-19)24-14-4-1-12(2-5-14)7-8-21/h3,6,9-12,14H,1-2,4-5,7H2,(H,23,24,25,28)/p+1.
What are the key properties of 2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile?
2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile has a molecular weight of 380.41 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile is sourced from PubChem (CID 140604853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).