5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine

C22H24BrFN6 — CID 142899054

IUPAC5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
SMILESCCN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc(F)cc4)n3)cc2)CC1
InChIInChI=1S/C22H24BrFN6/c1-2-29-11-13-30(14-12-29)19-9-7-18(8-10-19)27-22-25-15-20(23)21(28-22)26-17-5-3-16(24)4-6-17/h3-10,15H,2,11-14H2,1H3,(H2,25,26,27,28)
InChIKeyJPGXZAHCKNPZSF-UHFFFAOYSA-N
MW471.38 g/mol
LogP5.01
Rot. Bonds6

About 5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine

5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine (PubChem CID 142899054) has the molecular formula C22H24BrFN6 and a molecular weight of 471.38 g/mol. Its IUPAC name is 5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
PubChem CID142899054
Molecular FormulaC22H24BrFN6
Molecular Weight471.38 g/mol
Exact Mass470.12
IUPAC Name5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
SMILESCCN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc(F)cc4)n3)cc2)CC1
InChIInChI=1S/C22H24BrFN6/c1-2-29-11-13-30(14-12-29)19-9-7-18(8-10-19)27-22-25-15-20(23)21(28-22)26-17-5-3-16(24)4-6-17/h3-10,15H,2,11-14H2,1H3,(H2,25,26,27,28)
InChIKeyJPGXZAHCKNPZSF-UHFFFAOYSA-N
XLogP5.01
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.38
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91036521
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 66669998
N-[4-(4-ethylpiperazin-1-yl)phenyl]-8-(2-fluorophenyl)quinazolin-2-amine
CID 141446254
5-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 162732602
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 91527858
4-(4-ethylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 112888331
4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 112888335
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
CID 153407157
5-bromo-4-N-(3-tert-butylsulfonylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094133
5-chloro-2-N-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 131729555
4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one
CID 89048546
5-bromo-4-N-[5-(2,3-dihydrofuran-5-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 71058230

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine (CID 142899054) is 5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine is CCN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc(F)cc4)n3)cc2)CC1.
What is the InChIKey of 5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is JPGXZAHCKNPZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN6/c1-2-29-11-13-30(14-12-29)19-9-7-18(8-10-19)27-22-25-15-20(23)21(28-22)26-17-5-3-16(24)4-6-17/h3-10,15H,2,11-14H2,1H3,(H2,25,26,27,28).
What are the key properties of 5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 471.38 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 142899054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).