N'-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]ethanimidamide

C25H28F3N7 — CID 155058896

IUPACN'-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]ethanimidamide
SMILESC/C(=N\c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1C)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N7/c1-17-23(32-18(2)31-20-6-4-19(5-7-20)25(26,27)28)16-29-24(30-17)33-21-8-10-22(11-9-21)35-14-12-34(3)13-15-35/h4-11,16H,12-15H2,1-3H3,(H,31,32)(H,29,30,33)
InChIKeyYEEDBLNIICPBOC-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.46
Rot. Bonds5

About N'-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]ethanimidamide

N'-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]ethanimidamide (PubChem CID 155058896) has the molecular formula C25H28F3N7 and a molecular weight of 483.54 g/mol. Its IUPAC name is N'-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]ethanimidamide.

Molecular Properties

Compound NameN'-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]ethanimidamide
PubChem CID155058896
Molecular FormulaC25H28F3N7
Molecular Weight483.54 g/mol
Exact Mass483.24
IUPAC NameN'-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]ethanimidamide
SMILESC/C(=N\c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1C)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N7/c1-17-23(32-18(2)31-20-6-4-19(5-7-20)25(26,27)28)16-29-24(30-17)33-21-8-10-22(11-9-21)35-14-12-34(3)13-15-35/h4-11,16H,12-15H2,1-3H3,(H,31,32)(H,29,30,33)
InChIKeyYEEDBLNIICPBOC-UHFFFAOYSA-N
XLogP5.46
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 140518377
N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 71203276
N-[4-(4-methylpiperazin-1-yl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 170324513
5-fluoro-4-imidazol-1-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 134383489
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
4-imidazol-1-yl-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 134383458
[2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69069993
1-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide
CID 59381886
4-N,5-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(phosphanyl)phosphane
CID 157145988
4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214030
5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide
CID 169085575
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 122357061

Frequently Asked Questions

What is the IUPAC name of N'-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]ethanimidamide?
The IUPAC name of N'-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]ethanimidamide (CID 155058896) is N'-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]ethanimidamide.
What is the SMILES notation for N'-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]ethanimidamide?
The canonical SMILES for N'-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]ethanimidamide is C/C(=N\c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1C)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]ethanimidamide?
The InChIKey is YEEDBLNIICPBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7/c1-17-23(32-18(2)31-20-6-4-19(5-7-20)25(26,27)28)16-29-24(30-17)33-21-8-10-22(11-9-21)35-14-12-34(3)13-15-35/h4-11,16H,12-15H2,1-3H3,(H,31,32)(H,29,30,33).
What are the key properties of N'-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]ethanimidamide?
N'-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]ethanimidamide has a molecular weight of 483.54 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]ethanimidamide is sourced from PubChem (CID 155058896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).