3-[[4-[2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]-2,2-dimethylpropanoic acid

C22H21FN6O2 — CID 57438777

IUPAC3-[[4-[2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]-2,2-dimethylpropanoic acid
SMILESCc1nccn2c(-c3ccnc(NCC(C)(C)C(=O)O)n3)c(-c3ccc(F)cc3)nc12
InChIInChI=1S/C22H21FN6O2/c1-13-19-28-17(14-4-6-15(23)7-5-14)18(29(19)11-10-24-13)16-8-9-25-21(27-16)26-12-22(2,3)20(30)31/h4-11H,12H2,1-3H3,(H,30,31)(H,25,26,27)
InChIKeyNADPJVNWECDMFU-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.82
Rot. Bonds6

About 3-[[4-[2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]-2,2-dimethylpropanoic acid

3-[[4-[2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]-2,2-dimethylpropanoic acid (PubChem CID 57438777) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 3-[[4-[2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]-2,2-dimethylpropanoic acid
PubChem CID57438777
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name3-[[4-[2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]-2,2-dimethylpropanoic acid
SMILESCc1nccn2c(-c3ccnc(NCC(C)(C)C(=O)O)n3)c(-c3ccc(F)cc3)nc12
InChIInChI=1S/C22H21FN6O2/c1-13-19-28-17(14-4-6-15(23)7-5-14)18(29(19)11-10-24-13)16-8-9-25-21(27-16)26-12-22(2,3)20(30)31/h4-11H,12H2,1-3H3,(H,30,31)(H,25,26,27)
InChIKeyNADPJVNWECDMFU-UHFFFAOYSA-N
XLogP3.82
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[4-[2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]-2,2-dimethylpropanoic acid (CID 57438777) is 3-[[4-[2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[4-[2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[4-[2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]-2,2-dimethylpropanoic acid is Cc1nccn2c(-c3ccnc(NCC(C)(C)C(=O)O)n3)c(-c3ccc(F)cc3)nc12.
What is the InChIKey of 3-[[4-[2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is NADPJVNWECDMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-13-19-28-17(14-4-6-15(23)7-5-14)18(29(19)11-10-24-13)16-8-9-25-21(27-16)26-12-22(2,3)20(30)31/h4-11H,12H2,1-3H3,(H,30,31)(H,25,26,27).
What are the key properties of 3-[[4-[2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]-2,2-dimethylpropanoic acid?
3-[[4-[2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 420.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 57438777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).