[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamic acid

C31H37FN8O3 — CID 154233457

About [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamic acid

[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamic acid (PubChem CID 154233457) has the molecular formula C31H37FN8O3 and a molecular weight of 588.69 g/mol. Its IUPAC name is [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamic acid
• PubChem CID: 154233457
• Molecular Formula: C31H37FN8O3
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.30
• IUPAC Name: [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamic acid
• SMILES: CC(C)N1CCN(CCOc2ccc(Nc3nccc(N(Cc4cccc(Cn5cccn5)c4)C(=O)O)n3)cc2F)CC1
• InChI: InChI=1S/C31H37FN8O3/c1-23(2)38-15-13-37(14-16-38)17-18-43-28-8-7-26(20-27(28)32)35-30-33-11-9-29(36-30)40(31(41)42)22-25-6-3-5-24(19-25)21-39-12-4-10-34-39/h3-12,19-20,23H,13-18,21-22H2,1-2H3,(H,41,42)(H,33,35,36)
• InChIKey: UVVVENMQPIZDRO-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 111.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamic acid?

The IUPAC name of [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamic acid (CID 154233457) is [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamic acid.

What is the SMILES notation for [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamic acid?

The canonical SMILES for [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamic acid is CC(C)N1CCN(CCOc2ccc(Nc3nccc(N(Cc4cccc(Cn5cccn5)c4)C(=O)O)n3)cc2F)CC1.

What is the InChIKey of [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamic acid?

The InChIKey is UVVVENMQPIZDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8O3/c1-23(2)38-15-13-37(14-16-38)17-18-43-28-8-7-26(20-27(28)32)35-30-33-11-9-29(36-30)40(31(41)42)22-25-6-3-5-24(19-25)21-39-12-4-10-34-39/h3-12,19-20,23H,13-18,21-22H2,1-2H3,(H,41,42)(H,33,35,36).

What are the key properties of [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamic acid?

[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamic acid has a molecular weight of 588.69 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamic acid is sourced from PubChem (CID 154233457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).