4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-difluorophenyl]piperazine-1-carboxylic acid

C25H24F2N8O2 — CID 146222617

About 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-difluorophenyl]piperazine-1-carboxylic acid

4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-difluorophenyl]piperazine-1-carboxylic acid (PubChem CID 146222617) has the molecular formula C25H24F2N8O2 and a molecular weight of 506.52 g/mol. Its IUPAC name is 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-difluorophenyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-difluorophenyl]piperazine-1-carboxylic acid
• PubChem CID: 146222617
• Molecular Formula: C25H24F2N8O2
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.20
• IUPAC Name: 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-difluorophenyl]piperazine-1-carboxylic acid
• SMILES: CCn1cc(-c2ccnc(Nc3cc(F)c(N4CCN(C(=O)O)CC4)c(F)c3)n2)c(-c2cccnc2)n1
• InChI: InChI=1S/C25H24F2N8O2/c1-2-35-15-18(22(32-35)16-4-3-6-28-14-16)21-5-7-29-24(31-21)30-17-12-19(26)23(20(27)13-17)33-8-10-34(11-9-33)25(36)37/h3-7,12-15H,2,8-11H2,1H3,(H,36,37)(H,29,30,31)
• InChIKey: XFJTUGZDQQWFEM-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-difluorophenyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-difluorophenyl]piperazine-1-carboxylic acid (CID 146222617) is 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-difluorophenyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-difluorophenyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-difluorophenyl]piperazine-1-carboxylic acid is CCn1cc(-c2ccnc(Nc3cc(F)c(N4CCN(C(=O)O)CC4)c(F)c3)n2)c(-c2cccnc2)n1.

What is the InChIKey of 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-difluorophenyl]piperazine-1-carboxylic acid?

The InChIKey is XFJTUGZDQQWFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N8O2/c1-2-35-15-18(22(32-35)16-4-3-6-28-14-16)21-5-7-29-24(31-21)30-17-12-19(26)23(20(27)13-17)33-8-10-34(11-9-33)25(36)37/h3-7,12-15H,2,8-11H2,1H3,(H,36,37)(H,29,30,31).

What are the key properties of 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-difluorophenyl]piperazine-1-carboxylic acid?

4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-difluorophenyl]piperazine-1-carboxylic acid has a molecular weight of 506.52 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-difluorophenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146222617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).