(3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid

C29H37FN6O3 — CID 69065291

About (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid

(3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69065291) has the molecular formula C29H37FN6O3 and a molecular weight of 536.65 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
• PubChem CID: 69065291
• Molecular Formula: C29H37FN6O3
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.29
• IUPAC Name: (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
• SMILES: Cc1cc(C)cc(CN(C(=O)O)c2ccnc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c1
• InChI: InChI=1S/C29H37FN6O3/c1-20(2)35-11-9-34(10-12-35)13-14-39-26-6-5-24(18-25(26)30)32-28-31-8-7-27(33-28)36(29(37)38)19-23-16-21(3)15-22(4)17-23/h5-8,15-18,20H,9-14,19H2,1-4H3,(H,37,38)(H,31,32,33)
• InChIKey: OVSFUASNVBGOPI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid?

The IUPAC name of (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid (CID 69065291) is (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid.

What is the SMILES notation for (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid?

The canonical SMILES for (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid is Cc1cc(C)cc(CN(C(=O)O)c2ccnc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c1.

What is the InChIKey of (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid?

The InChIKey is OVSFUASNVBGOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O3/c1-20(2)35-11-9-34(10-12-35)13-14-39-26-6-5-24(18-25(26)30)32-28-31-8-7-27(33-28)36(29(37)38)19-23-16-21(3)15-22(4)17-23/h5-8,15-18,20H,9-14,19H2,1-4H3,(H,37,38)(H,31,32,33).

What are the key properties of (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid?

(3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 536.65 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69065291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).