[(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid

C37H45FN6O3 — CID 69204180

About [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid

[(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69204180) has the molecular formula C37H45FN6O3 and a molecular weight of 640.80 g/mol. Its IUPAC name is [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
• PubChem CID: 69204180
• Molecular Formula: C37H45FN6O3
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.35
• IUPAC Name: [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
• SMILES: Cc1cc(C)cc(C(c2c(C)cc(C)cc2C)N(C(=O)O)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c1
• InChI: InChI=1S/C37H45FN6O3/c1-24-18-25(2)22-29(21-24)35(34-27(4)19-26(3)20-28(34)5)44(37(45)46)33-10-11-39-36(41-33)40-30-8-9-32(31(38)23-30)47-17-7-12-43-15-13-42(6)14-16-43/h8-11,18-23,35H,7,12-17H2,1-6H3,(H,45,46)(H,39,40,41)
• InChIKey: SHLWHEOBVLVGIK-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.80
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?

The IUPAC name of [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid (CID 69204180) is [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid.

What is the SMILES notation for [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?

The canonical SMILES for [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid is Cc1cc(C)cc(C(c2c(C)cc(C)cc2C)N(C(=O)O)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c1.

What is the InChIKey of [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?

The InChIKey is SHLWHEOBVLVGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FN6O3/c1-24-18-25(2)22-29(21-24)35(34-27(4)19-26(3)20-28(34)5)44(37(45)46)33-10-11-39-36(41-33)40-30-8-9-32(31(38)23-30)47-17-7-12-43-15-13-42(6)14-16-43/h8-11,18-23,35H,7,12-17H2,1-6H3,(H,45,46)(H,39,40,41).

What are the key properties of [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?

[(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 640.80 g/mol, XLogP of 7.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69204180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).