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

C32H33Cl2FN6O4 — CID 69063649

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

N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(3-methoxyphenoxy)pyrimidine-5-carboxamide (PubChem CID 69063649) has the molecular formula C32H33Cl2FN6O4 and a molecular weight of 655.56 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(3-methoxyphenoxy)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(3-methoxyphenoxy)pyrimidine-5-carboxamide
• PubChem CID: 69063649
• Molecular Formula: C32H33Cl2FN6O4
• Molecular Weight: 655.56 g/mol
• Exact Mass: 654.19
• IUPAC Name: N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(3-methoxyphenoxy)pyrimidine-5-carboxamide
• SMILES: COc1cccc(Oc2nc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)ncc2C(=O)Nc2c(Cl)cccc2Cl)c1
• InChI: InChI=1S/C32H33Cl2FN6O4/c1-40-13-15-41(16-14-40)12-5-17-44-28-11-10-21(18-27(28)35)37-32-36-20-24(30(42)38-29-25(33)8-4-9-26(29)34)31(39-32)45-23-7-3-6-22(19-23)43-2/h3-4,6-11,18-20H,5,12-17H2,1-2H3,(H,38,42)(H,36,37,39)
• InChIKey: UWZJNNAMBDDYCN-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 101.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.56
LogP ≤ 5	6.74
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-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(3-methoxyphenoxy)pyrimidine-5-carboxamide?

The IUPAC name of N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(3-methoxyphenoxy)pyrimidine-5-carboxamide (CID 69063649) is N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(3-methoxyphenoxy)pyrimidine-5-carboxamide.

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

The canonical SMILES for N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(3-methoxyphenoxy)pyrimidine-5-carboxamide is COc1cccc(Oc2nc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)ncc2C(=O)Nc2c(Cl)cccc2Cl)c1.

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

The InChIKey is UWZJNNAMBDDYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2FN6O4/c1-40-13-15-41(16-14-40)12-5-17-44-28-11-10-21(18-27(28)35)37-32-36-20-24(30(42)38-29-25(33)8-4-9-26(29)34)31(39-32)45-23-7-3-6-22(19-23)43-2/h3-4,6-11,18-20H,5,12-17H2,1-2H3,(H,38,42)(H,36,37,39).

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

N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(3-methoxyphenoxy)pyrimidine-5-carboxamide has a molecular weight of 655.56 g/mol, XLogP of 6.74, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(3-methoxyphenoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 69063649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).