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

C32H35FN6O2 — CID 69064706

IUPACN-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCCc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C32H35FN6O2/c1-5-23-11-6-7-12-28(23)41-31-25(30(40)36-29-21(2)9-8-10-22(29)3)20-34-32(37-31)35-24-13-14-27(26(33)19-24)39-17-15-38(4)16-18-39/h6-14,19-20H,5,15-18H2,1-4H3,(H,36,40)(H,34,35,37)
InChIKeyIZANUMYCNVOSTH-UHFFFAOYSA-N
MW554.67 g/mol
LogP6.33
Rot. Bonds8

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

N-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 69064706) has the molecular formula C32H35FN6O2 and a molecular weight of 554.67 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID69064706
Molecular FormulaC32H35FN6O2
Molecular Weight554.67 g/mol
Exact Mass554.28
IUPAC NameN-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCCc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C32H35FN6O2/c1-5-23-11-6-7-12-28(23)41-31-25(30(40)36-29-21(2)9-8-10-22(29)3)20-34-32(37-31)35-24-13-14-27(26(33)19-24)39-17-15-38(4)16-18-39/h6-14,19-20H,5,15-18H2,1-4H3,(H,36,40)(H,34,35,37)
InChIKeyIZANUMYCNVOSTH-UHFFFAOYSA-N
XLogP6.33
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide
CID 69066789
4-(2-chlorophenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69065935
4-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69066170
2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide
CID 11330740
N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(4-phenylmethoxyphenoxy)pyrimidine-5-carboxamide
CID 69067167
N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide
CID 87877621
4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide
CID 69063999
4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088869
4-[2-(dimethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
CID 11215874
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
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
4-(3-acetamidophenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
CID 69071617

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 69064706) is N-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is CCc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is IZANUMYCNVOSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O2/c1-5-23-11-6-7-12-28(23)41-31-25(30(40)36-29-21(2)9-8-10-22(29)3)20-34-32(37-31)35-24-13-14-27(26(33)19-24)39-17-15-38(4)16-18-39/h6-14,19-20H,5,15-18H2,1-4H3,(H,36,40)(H,34,35,37).
What are the key properties of N-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
N-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 554.67 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69064706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).