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

C26H28FN7O2 — CID 134440090

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

ethyl 1-[6-[[1-(cyclopropylmethyl)-5-(4-fluorophenyl)-4-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 134440090) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is ethyl 1-[6-[[1-(cyclopropylmethyl)-5-(4-fluorophenyl)-4-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-[[1-(cyclopropylmethyl)-5-(4-fluorophenyl)-4-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
• PubChem CID: 134440090
• Molecular Formula: C26H28FN7O2
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.23
• IUPAC Name: ethyl 1-[6-[[1-(cyclopropylmethyl)-5-(4-fluorophenyl)-4-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
• SMILES: CCOC(=O)c1c(C)nn(-c2cc(Nc3nn(CC4CC4)c(-c4ccc(F)cc4)c3C)ncn2)c1C
• InChI: 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)33(32-25)13-18-6-7-18/h8-12,14,18H,5-7,13H2,1-4H3,(H,28,29,30,32)
• InChIKey: JUWPYBOQDQVREE-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[1-(cyclopropylmethyl)-5-(4-fluorophenyl)-4-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[6-[[1-(cyclopropylmethyl)-5-(4-fluorophenyl)-4-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 134440090) is ethyl 1-[6-[[1-(cyclopropylmethyl)-5-(4-fluorophenyl)-4-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[6-[[1-(cyclopropylmethyl)-5-(4-fluorophenyl)-4-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[6-[[1-(cyclopropylmethyl)-5-(4-fluorophenyl)-4-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Nc3nn(CC4CC4)c(-c4ccc(F)cc4)c3C)ncn2)c1C.

What is the InChIKey of ethyl 1-[6-[[1-(cyclopropylmethyl)-5-(4-fluorophenyl)-4-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?

The InChIKey is JUWPYBOQDQVREE-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)33(32-25)13-18-6-7-18/h8-12,14,18H,5-7,13H2,1-4H3,(H,28,29,30,32).

What are the key properties of ethyl 1-[6-[[1-(cyclopropylmethyl)-5-(4-fluorophenyl)-4-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?

ethyl 1-[6-[[1-(cyclopropylmethyl)-5-(4-fluorophenyl)-4-methylpyrazol-3-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)-5-(4-fluorophenyl)-4-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 134440090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).