ethyl 1-[6-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

C25H28FN7O3 — CID 142754037

IUPACethyl 1-[6-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(F)cc4)nn3CCOC)ncn2)c1C
InChIInChI=1S/C25H28FN7O3/c1-6-36-25(34)22-16(3)30-33(17(22)4)21-13-20(27-14-28-21)29-24-15(2)23(31-32(24)11-12-35-5)18-7-9-19(26)10-8-18/h7-10,13-14H,6,11-12H2,1-5H3,(H,27,28,29)
InChIKeyWSYINBIHHOFLSO-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.16
Rot. Bonds9

About ethyl 1-[6-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[6-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 142754037) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is ethyl 1-[6-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID142754037
Molecular FormulaC25H28FN7O3
Molecular Weight493.54 g/mol
Exact Mass493.22
IUPAC Nameethyl 1-[6-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(F)cc4)nn3CCOC)ncn2)c1C
InChIInChI=1S/C25H28FN7O3/c1-6-36-25(34)22-16(3)30-33(17(22)4)21-13-20(27-14-28-21)29-24-15(2)23(31-32(24)11-12-35-5)18-7-9-19(26)10-8-18/h7-10,13-14H,6,11-12H2,1-5H3,(H,27,28,29)
InChIKeyWSYINBIHHOFLSO-UHFFFAOYSA-N
XLogP4.16
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 142754037) is ethyl 1-[6-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(F)cc4)nn3CCOC)ncn2)c1C.
What is the InChIKey of ethyl 1-[6-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is WSYINBIHHOFLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-6-36-25(34)22-16(3)30-33(17(22)4)21-13-20(27-14-28-21)29-24-15(2)23(31-32(24)11-12-35-5)18-7-9-19(26)10-8-18/h7-10,13-14H,6,11-12H2,1-5H3,(H,27,28,29).
What are the key properties of ethyl 1-[6-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[6-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 142754037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).