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

C26H28FN7O2 — CID 134440292

IUPACethyl 1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-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)nn3CC3CC3)ncn2)c1C
InChIInChI=1S/C26H28FN7O2/c1-5-36-26(35)23-16(3)31-34(17(23)4)22-12-21(28-14-29-22)30-25-15(2)24(19-8-10-20(27)11-9-19)32-33(25)13-18-6-7-18/h8-12,14,18H,5-7,13H2,1-4H3,(H,28,29,30)
InChIKeyCPBYTKOZAUXRGO-UHFFFAOYSA-N
MW489.56 g/mol
LogP4.92
Rot. Bonds8

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

ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 134440292) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID134440292
Molecular FormulaC26H28FN7O2
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC Nameethyl 1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-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)nn3CC3CC3)ncn2)c1C
InChIInChI=1S/C26H28FN7O2/c1-5-36-26(35)23-16(3)31-34(17(23)4)22-12-21(28-14-29-22)30-25-15(2)24(19-8-10-20(27)11-9-19)32-33(25)13-18-6-7-18/h8-12,14,18H,5-7,13H2,1-4H3,(H,28,29,30)
InChIKeyCPBYTKOZAUXRGO-UHFFFAOYSA-N
XLogP4.92
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 134440292) is ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-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)nn3CC3CC3)ncn2)c1C.
What is the InChIKey of ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is CPBYTKOZAUXRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2/c1-5-36-26(35)23-16(3)31-34(17(23)4)22-12-21(28-14-29-22)30-25-15(2)24(19-8-10-20(27)11-9-19)32-33(25)13-18-6-7-18/h8-12,14,18H,5-7,13H2,1-4H3,(H,28,29,30).
What are the key properties of ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 489.56 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 134440292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).