(2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate

C37H41FN8O4 — CID 69068228

About (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate

(2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate (PubChem CID 69068228) has the molecular formula C37H41FN8O4 and a molecular weight of 680.79 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate
• PubChem CID: 69068228
• Molecular Formula: C37H41FN8O4
• Molecular Weight: 680.79 g/mol
• Exact Mass: 680.32
• IUPAC Name: (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate
• SMILES: COc1cc(-n2cccn2)ccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(OCCCN3CCN(C)CC3)c(F)c2)n1
• InChI: InChI=1S/C37H41FN8O4/c1-26-8-5-9-27(2)35(26)50-37(47)46(31-12-11-29(25-33(31)48-4)45-18-6-15-40-45)34-14-16-39-36(42-34)41-28-10-13-32(30(38)24-28)49-23-7-17-44-21-19-43(3)20-22-44/h5-6,8-16,18,24-25H,7,17,19-23H2,1-4H3,(H,39,41,42)
• InChIKey: RTJYCBCXGYWZKD-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 110.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.79
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate?

The IUPAC name of (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate (CID 69068228) is (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate.

What is the SMILES notation for (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate?

The canonical SMILES for (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate is COc1cc(-n2cccn2)ccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(OCCCN3CCN(C)CC3)c(F)c2)n1.

What is the InChIKey of (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate?

The InChIKey is RTJYCBCXGYWZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN8O4/c1-26-8-5-9-27(2)35(26)50-37(47)46(31-12-11-29(25-33(31)48-4)45-18-6-15-40-45)34-14-16-39-36(42-34)41-28-10-13-32(30(38)24-28)49-23-7-17-44-21-19-43(3)20-22-44/h5-6,8-16,18,24-25H,7,17,19-23H2,1-4H3,(H,39,41,42).

What are the key properties of (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate?

(2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate has a molecular weight of 680.79 g/mol, XLogP of 6.52, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate is sourced from PubChem (CID 69068228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).