methyl 2-[4-[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)imidazol-2-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]pyrazol-1-yl]acetate

C22H23FN8O3 — CID 126565165

IUPACmethyl 2-[4-[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)imidazol-2-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(-c2cccc(CNc3nc(Nc4nccn4CCO)ncc3F)c2)cn1
InChIInChI=1S/C22H23FN8O3/c1-34-19(33)14-31-13-17(11-27-31)16-4-2-3-15(9-16)10-25-20-18(23)12-26-21(28-20)29-22-24-5-6-30(22)7-8-32/h2-6,9,11-13,32H,7-8,10,14H2,1H3,(H2,24,25,26,28,29)
InChIKeyHQDOJEGPJNAGJV-UHFFFAOYSA-N
MW466.48 g/mol
LogP2.20
Rot. Bonds10

About methyl 2-[4-[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)imidazol-2-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]pyrazol-1-yl]acetate

methyl 2-[4-[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)imidazol-2-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]pyrazol-1-yl]acetate (PubChem CID 126565165) has the molecular formula C22H23FN8O3 and a molecular weight of 466.48 g/mol. Its IUPAC name is methyl 2-[4-[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)imidazol-2-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)imidazol-2-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]pyrazol-1-yl]acetate
PubChem CID126565165
Molecular FormulaC22H23FN8O3
Molecular Weight466.48 g/mol
Exact Mass466.19
IUPAC Namemethyl 2-[4-[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)imidazol-2-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(-c2cccc(CNc3nc(Nc4nccn4CCO)ncc3F)c2)cn1
InChIInChI=1S/C22H23FN8O3/c1-34-19(33)14-31-13-17(11-27-31)16-4-2-3-15(9-16)10-25-20-18(23)12-26-21(28-20)29-22-24-5-6-30(22)7-8-32/h2-6,9,11-13,32H,7-8,10,14H2,1H3,(H2,24,25,26,28,29)
InChIKeyHQDOJEGPJNAGJV-UHFFFAOYSA-N
XLogP2.20
TPSA132.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)imidazol-2-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)imidazol-2-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]pyrazol-1-yl]acetate (CID 126565165) is methyl 2-[4-[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)imidazol-2-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)imidazol-2-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)imidazol-2-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]pyrazol-1-yl]acetate is COC(=O)Cn1cc(-c2cccc(CNc3nc(Nc4nccn4CCO)ncc3F)c2)cn1.
What is the InChIKey of methyl 2-[4-[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)imidazol-2-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]pyrazol-1-yl]acetate?
The InChIKey is HQDOJEGPJNAGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O3/c1-34-19(33)14-31-13-17(11-27-31)16-4-2-3-15(9-16)10-25-20-18(23)12-26-21(28-20)29-22-24-5-6-30(22)7-8-32/h2-6,9,11-13,32H,7-8,10,14H2,1H3,(H2,24,25,26,28,29).
What are the key properties of methyl 2-[4-[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)imidazol-2-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]pyrazol-1-yl]acetate?
methyl 2-[4-[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)imidazol-2-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]pyrazol-1-yl]acetate has a molecular weight of 466.48 g/mol, XLogP of 2.20, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)imidazol-2-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 126565165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).