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

C31H33FN6O3 — CID 69066789

IUPACN-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide
SMILESCOc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C31H33FN6O3/c1-20-8-7-9-21(2)28(20)35-29(39)23-19-33-31(36-30(23)41-27-11-6-5-10-26(27)40-4)34-22-12-13-25(24(32)18-22)38-16-14-37(3)15-17-38/h5-13,18-19H,14-17H2,1-4H3,(H,35,39)(H,33,34,36)
InChIKeyFLCRJOZUDZBMBK-UHFFFAOYSA-N
MW556.64 g/mol
LogP5.78
Rot. Bonds8

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

N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide (PubChem CID 69066789) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide
PubChem CID69066789
Molecular FormulaC31H33FN6O3
Molecular Weight556.64 g/mol
Exact Mass556.26
IUPAC NameN-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide
SMILESCOc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C31H33FN6O3/c1-20-8-7-9-21(2)28(20)35-29(39)23-19-33-31(36-30(23)41-27-11-6-5-10-26(27)40-4)34-22-12-13-25(24(32)18-22)38-16-14-37(3)15-17-38/h5-13,18-19H,14-17H2,1-4H3,(H,35,39)(H,33,34,36)
InChIKeyFLCRJOZUDZBMBK-UHFFFAOYSA-N
XLogP5.78
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69066170
N-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69064706
4-(2-chlorophenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69065935
2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide
CID 11330740
4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide
CID 69063999
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
N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide
CID 87877621
N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-4-[2-methoxy-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]pyrimidine-5-carboxamide
CID 69067062
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
4-[5-[3-(diethylamino)-3-oxopropyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
CID 69062548
N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(4-phenylmethoxyphenoxy)pyrimidine-5-carboxamide
CID 69067167
4-[5-[(E)-3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
CID 69066178

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide (CID 69066789) is N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide is COc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide?
The InChIKey is FLCRJOZUDZBMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O3/c1-20-8-7-9-21(2)28(20)35-29(39)23-19-33-31(36-30(23)41-27-11-6-5-10-26(27)40-4)34-22-12-13-25(24(32)18-22)38-16-14-37(3)15-17-38/h5-13,18-19H,14-17H2,1-4H3,(H,35,39)(H,33,34,36).
What are the key properties of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide?
N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide has a molecular weight of 556.64 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 69066789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).