N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(4-phenylmethoxyphenoxy)pyrimidine-5-carboxamide

C40H43FN6O4 — CID 69067167

About N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(4-phenylmethoxyphenoxy)pyrimidine-5-carboxamide

N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(4-phenylmethoxyphenoxy)pyrimidine-5-carboxamide (PubChem CID 69067167) has the molecular formula C40H43FN6O4 and a molecular weight of 690.82 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(4-phenylmethoxyphenoxy)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(4-phenylmethoxyphenoxy)pyrimidine-5-carboxamide
• PubChem CID: 69067167
• Molecular Formula: C40H43FN6O4
• Molecular Weight: 690.82 g/mol
• Exact Mass: 690.33
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(4-phenylmethoxyphenoxy)pyrimidine-5-carboxamide
• SMILES: Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(OCCCN3CCN(C)CC3)c(F)c2)nc1Oc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C40H43FN6O4/c1-28-9-7-10-29(2)37(28)44-38(48)34-26-42-40(45-39(34)51-33-16-14-32(15-17-33)50-27-30-11-5-4-6-12-30)43-31-13-18-36(35(41)25-31)49-24-8-19-47-22-20-46(3)21-23-47/h4-7,9-18,25-26H,8,19-24,27H2,1-3H3,(H,44,48)(H,42,43,45)
• InChIKey: MCHVJVJJZHKBKU-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 101.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.82
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(4-phenylmethoxyphenoxy)pyrimidine-5-carboxamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(4-phenylmethoxyphenoxy)pyrimidine-5-carboxamide (CID 69067167) is N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(4-phenylmethoxyphenoxy)pyrimidine-5-carboxamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(4-phenylmethoxyphenoxy)pyrimidine-5-carboxamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(4-phenylmethoxyphenoxy)pyrimidine-5-carboxamide is Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(OCCCN3CCN(C)CC3)c(F)c2)nc1Oc1ccc(OCc2ccccc2)cc1.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(4-phenylmethoxyphenoxy)pyrimidine-5-carboxamide?

The InChIKey is MCHVJVJJZHKBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43FN6O4/c1-28-9-7-10-29(2)37(28)44-38(48)34-26-42-40(45-39(34)51-33-16-14-32(15-17-33)50-27-30-11-5-4-6-12-30)43-31-13-18-36(35(41)25-31)49-24-8-19-47-22-20-46(3)21-23-47/h4-7,9-18,25-26H,8,19-24,27H2,1-3H3,(H,44,48)(H,42,43,45).

What are the key properties of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(4-phenylmethoxyphenoxy)pyrimidine-5-carboxamide?

N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(4-phenylmethoxyphenoxy)pyrimidine-5-carboxamide has a molecular weight of 690.82 g/mol, XLogP of 7.62, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(4-phenylmethoxyphenoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 69067167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).