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

C29H37FN6O5 — CID 69065472

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

(3,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69065472) has the molecular formula C29H37FN6O5 and a molecular weight of 568.65 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)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-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
• PubChem CID: 69065472
• Molecular Formula: C29H37FN6O5
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.28
• IUPAC Name: (3,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
• SMILES: COc1cc(CN(C(=O)O)c2ccnc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)cc(OC)c1
• InChI: InChI=1S/C29H37FN6O5/c1-20(2)35-11-9-34(10-12-35)13-14-41-26-6-5-22(17-25(26)30)32-28-31-8-7-27(33-28)36(29(37)38)19-21-15-23(39-3)18-24(16-21)40-4/h5-8,15-18,20H,9-14,19H2,1-4H3,(H,37,38)(H,31,32,33)
• InChIKey: BYNQTSCGTULUFS-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 112.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)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-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid (CID 69065472) is (3,5-dimethoxyphenyl)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-dimethoxyphenyl)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-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid is COc1cc(CN(C(=O)O)c2ccnc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)cc(OC)c1.

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

The InChIKey is BYNQTSCGTULUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O5/c1-20(2)35-11-9-34(10-12-35)13-14-41-26-6-5-22(17-25(26)30)32-28-31-8-7-27(33-28)36(29(37)38)19-21-15-23(39-3)18-24(16-21)40-4/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-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid?

(3,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 568.65 g/mol, XLogP of 4.47, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69065472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).