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

C37H44FN7O5 — CID 11250989

IUPAC4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
SMILESCOc1ccc(Oc2nc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)ncc2C(=O)Nc2c(C)cccc2C)c(C(=O)N(C)C)c1
InChIInChI=1S/C37H44FN7O5/c1-24-9-7-10-25(2)33(24)41-34(46)29-23-39-37(42-35(29)50-31-14-12-27(48-6)22-28(31)36(47)43(3)4)40-26-11-13-32(30(38)21-26)49-20-8-15-45-18-16-44(5)17-19-45/h7,9-14,21-23H,8,15-20H2,1-6H3,(H,41,46)(H,39,40,42)
InChIKeyDAKRAMJQPDUMCI-UHFFFAOYSA-N
MW685.80 g/mol
LogP5.75
Rot. Bonds13

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

4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide (PubChem CID 11250989) has the molecular formula C37H44FN7O5 and a molecular weight of 685.80 g/mol. Its IUPAC name is 4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
PubChem CID11250989
Molecular FormulaC37H44FN7O5
Molecular Weight685.80 g/mol
Exact Mass685.34
IUPAC Name4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
SMILESCOc1ccc(Oc2nc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)ncc2C(=O)Nc2c(C)cccc2C)c(C(=O)N(C)C)c1
InChIInChI=1S/C37H44FN7O5/c1-24-9-7-10-25(2)33(24)41-34(46)29-23-39-37(42-35(29)50-31-14-12-27(48-6)22-28(31)36(47)43(3)4)40-26-11-13-32(30(38)21-26)49-20-8-15-45-18-16-44(5)17-19-45/h7,9-14,21-23H,8,15-20H2,1-6H3,(H,41,46)(H,39,40,42)
InChIKeyDAKRAMJQPDUMCI-UHFFFAOYSA-N
XLogP5.75
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.80
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide (CID 11250989) is 4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide is COc1ccc(Oc2nc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)ncc2C(=O)Nc2c(C)cccc2C)c(C(=O)N(C)C)c1.
What is the InChIKey of 4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide?
The InChIKey is DAKRAMJQPDUMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44FN7O5/c1-24-9-7-10-25(2)33(24)41-34(46)29-23-39-37(42-35(29)50-31-14-12-27(48-6)22-28(31)36(47)43(3)4)40-26-11-13-32(30(38)21-26)49-20-8-15-45-18-16-44(5)17-19-45/h7,9-14,21-23H,8,15-20H2,1-6H3,(H,41,46)(H,39,40,42).
What are the key properties of 4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide?
4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide has a molecular weight of 685.80 g/mol, XLogP of 5.75, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 11250989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).