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

C39H46FN7O5 — CID 69068081

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

N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-[2-methoxy-4-(pyrrolidine-1-carbonyl)phenoxy]pyrimidine-5-carboxamide (PubChem CID 69068081) has the molecular formula C39H46FN7O5 and a molecular weight of 711.84 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-[2-methoxy-4-(pyrrolidine-1-carbonyl)phenoxy]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-[2-methoxy-4-(pyrrolidine-1-carbonyl)phenoxy]pyrimidine-5-carboxamide
• PubChem CID: 69068081
• Molecular Formula: C39H46FN7O5
• Molecular Weight: 711.84 g/mol
• Exact Mass: 711.35
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-[2-methoxy-4-(pyrrolidine-1-carbonyl)phenoxy]pyrimidine-5-carboxamide
• SMILES: COc1cc(C(=O)N2CCCC2)ccc1Oc1nc(Nc2ccc(OCCCN3CCN(C)CC3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C39H46FN7O5/c1-26-9-7-10-27(2)35(26)43-36(48)30-25-41-39(42-29-12-14-32(31(40)24-29)51-22-8-15-46-20-18-45(3)19-21-46)44-37(30)52-33-13-11-28(23-34(33)50-4)38(49)47-16-5-6-17-47/h7,9-14,23-25H,5-6,8,15-22H2,1-4H3,(H,43,48)(H,41,42,44)
• InChIKey: XYYFQARCQBXWLJ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.84
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[2-methoxy-4-(pyrrolidine-1-carbonyl)phenoxy]pyrimidine-5-carboxamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-[2-methoxy-4-(pyrrolidine-1-carbonyl)phenoxy]pyrimidine-5-carboxamide (CID 69068081) is N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-[2-methoxy-4-(pyrrolidine-1-carbonyl)phenoxy]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-[2-methoxy-4-(pyrrolidine-1-carbonyl)phenoxy]pyrimidine-5-carboxamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-[2-methoxy-4-(pyrrolidine-1-carbonyl)phenoxy]pyrimidine-5-carboxamide is COc1cc(C(=O)N2CCCC2)ccc1Oc1nc(Nc2ccc(OCCCN3CCN(C)CC3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C.

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

The InChIKey is XYYFQARCQBXWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46FN7O5/c1-26-9-7-10-27(2)35(26)43-36(48)30-25-41-39(42-29-12-14-32(31(40)24-29)51-22-8-15-46-20-18-45(3)19-21-46)44-37(30)52-33-13-11-28(23-34(33)50-4)38(49)47-16-5-6-17-47/h7,9-14,23-25H,5-6,8,15-22H2,1-4H3,(H,43,48)(H,41,42,44).

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

N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-[2-methoxy-4-(pyrrolidine-1-carbonyl)phenoxy]pyrimidine-5-carboxamide has a molecular weight of 711.84 g/mol, XLogP of 6.28, 13 rotatable bonds, 2 hydrogen bond donors, and 10 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-[2-methoxy-4-(pyrrolidine-1-carbonyl)phenoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 69068081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).