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

C34H38FN7O4 — CID 11215776

IUPAC4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1ccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2C(=O)Nc2c(C)cccc2C)c(C(=O)N(C)C)c1
InChIInChI=1S/C34H38FN7O4/c1-21-8-7-9-22(2)30(21)38-31(43)26-20-36-34(37-23-10-12-28(27(35)18-23)42-16-14-41(5)15-17-42)39-32(26)46-29-13-11-24(45-6)19-25(29)33(44)40(3)4/h7-13,18-20H,14-17H2,1-6H3,(H,38,43)(H,36,37,39)
InChIKeyMAAFYCLOXPDGAM-UHFFFAOYSA-N
MW627.72 g/mol
LogP5.48
Rot. Bonds9

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

4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 11215776) has the molecular formula C34H38FN7O4 and a molecular weight of 627.72 g/mol. Its IUPAC name is 4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID11215776
Molecular FormulaC34H38FN7O4
Molecular Weight627.72 g/mol
Exact Mass627.30
IUPAC Name4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1ccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2C(=O)Nc2c(C)cccc2C)c(C(=O)N(C)C)c1
InChIInChI=1S/C34H38FN7O4/c1-21-8-7-9-22(2)30(21)38-31(43)26-20-36-34(37-23-10-12-28(27(35)18-23)42-16-14-41(5)15-17-42)39-32(26)46-29-13-11-24(45-6)19-25(29)33(44)40(3)4/h7-13,18-20H,14-17H2,1-6H3,(H,38,43)(H,36,37,39)
InChIKeyMAAFYCLOXPDGAM-UHFFFAOYSA-N
XLogP5.48
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 11215776) is 4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is COc1ccc(Oc2nc(Nc3ccc(N4CCN(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-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is MAAFYCLOXPDGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O4/c1-21-8-7-9-22(2)30(21)38-31(43)26-20-36-34(37-23-10-12-28(27(35)18-23)42-16-14-41(5)15-17-42)39-32(26)46-29-13-11-24(45-6)19-25(29)33(44)40(3)4/h7-13,18-20H,14-17H2,1-6H3,(H,38,43)(H,36,37,39).
What are the key properties of 4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 627.72 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 11215776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).