2-methylbutan-2-yl 3-[3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]propanoate

C26H31FN6O2 — CID 123283033

IUPAC2-methylbutan-2-yl 3-[3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]propanoate
SMILESCCC(C)(C)OC(=O)CCC1CCCC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2C#N)C1
InChIInChI=1S/C26H31FN6O2/c1-4-26(2,3)35-23(34)11-8-17-6-5-7-20(12-17)31-24-18(13-28)14-30-25(32-24)21-15-29-22-10-9-19(27)16-33(21)22/h9-10,14-17,20H,4-8,11-12H2,1-3H3,(H,30,31,32)
InChIKeyVLNDZZIFGYSFDN-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.28
Rot. Bonds8

About 2-methylbutan-2-yl 3-[3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]propanoate

2-methylbutan-2-yl 3-[3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]propanoate (PubChem CID 123283033) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-methylbutan-2-yl 3-[3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]propanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 3-[3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]propanoate
PubChem CID123283033
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name2-methylbutan-2-yl 3-[3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]propanoate
SMILESCCC(C)(C)OC(=O)CCC1CCCC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2C#N)C1
InChIInChI=1S/C26H31FN6O2/c1-4-26(2,3)35-23(34)11-8-17-6-5-7-20(12-17)31-24-18(13-28)14-30-25(32-24)21-15-29-22-10-9-19(27)16-33(21)22/h9-10,14-17,20H,4-8,11-12H2,1-3H3,(H,30,31,32)
InChIKeyVLNDZZIFGYSFDN-UHFFFAOYSA-N
XLogP5.28
TPSA105.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methylbutan-2-yl 3-[3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]propanoate with MolForge

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Related Compounds

{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(3-methoxypropyl)amine
CID 24746385
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}propionamide
CID 44444862
Cyclopropanecarboxylic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444863
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}butyramide
CID 44444864
Cyclobutanecarboxylic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444865
Pentanoic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444866
Cyclopentanecarboxylic acid{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444867
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}carbamic acid methyl ester
CID 44444872
methyl N-[3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate
CID 10550858
ethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate
CID 10836636
ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate
CID 11102652
4-amino-6-[[(1S)-1-[6-fluoro-3-(4-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 53482517

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 3-[3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]propanoate?
The IUPAC name of 2-methylbutan-2-yl 3-[3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]propanoate (CID 123283033) is 2-methylbutan-2-yl 3-[3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]propanoate.
What is the SMILES notation for 2-methylbutan-2-yl 3-[3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]propanoate?
The canonical SMILES for 2-methylbutan-2-yl 3-[3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]propanoate is CCC(C)(C)OC(=O)CCC1CCCC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2C#N)C1.
What is the InChIKey of 2-methylbutan-2-yl 3-[3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]propanoate?
The InChIKey is VLNDZZIFGYSFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-4-26(2,3)35-23(34)11-8-17-6-5-7-20(12-17)31-24-18(13-28)14-30-25(32-24)21-15-29-22-10-9-19(27)16-33(21)22/h9-10,14-17,20H,4-8,11-12H2,1-3H3,(H,30,31,32).
What are the key properties of 2-methylbutan-2-yl 3-[3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]propanoate?
2-methylbutan-2-yl 3-[3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]propanoate has a molecular weight of 478.57 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 3-[3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]propanoate is sourced from PubChem (CID 123283033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).