2-[[5-fluoro-4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]amino]benzoic acid

C21H21FN6O2 — CID 175965161

IUPAC2-[[5-fluoro-4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ncc(F)c(Nc2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C21H21FN6O2/c22-17-13-24-21(26-18-4-2-1-3-16(18)20(29)30)27-19(17)25-14-5-7-15(8-6-14)28-11-9-23-10-12-28/h1-8,13,23H,9-12H2,(H,29,30)(H2,24,25,26,27)
InChIKeyFKLCTKOUZFAZOF-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.21
Rot. Bonds6

About 2-[[5-fluoro-4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]amino]benzoic acid

2-[[5-fluoro-4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 175965161) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[[5-fluoro-4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[5-fluoro-4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]amino]benzoic acid
PubChem CID175965161
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name2-[[5-fluoro-4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ncc(F)c(Nc2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C21H21FN6O2/c22-17-13-24-21(26-18-4-2-1-3-16(18)20(29)30)27-19(17)25-14-5-7-15(8-6-14)28-11-9-23-10-12-28/h1-8,13,23H,9-12H2,(H,29,30)(H2,24,25,26,27)
InChIKeyFKLCTKOUZFAZOF-UHFFFAOYSA-N
XLogP3.21
TPSA102.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.21
H-Bond Donors ≤ 54
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

4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214030
methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 163212180
2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131
4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
CID 56587966
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140
1-(2-fluorophenyl)-3-(4-piperazin-1-ylphenyl)urea
CID 69452265
1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea
CID 10138032
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155527161
4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
CID 44596071
6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
CID 59405686
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 2-[[5-fluoro-4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]amino]benzoic acid (CID 175965161) is 2-[[5-fluoro-4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[5-fluoro-4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 2-[[5-fluoro-4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1ncc(F)c(Nc2ccc(N3CCNCC3)cc2)n1.
What is the InChIKey of 2-[[5-fluoro-4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is FKLCTKOUZFAZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c22-17-13-24-21(26-18-4-2-1-3-16(18)20(29)30)27-19(17)25-14-5-7-15(8-6-14)28-11-9-23-10-12-28/h1-8,13,23H,9-12H2,(H,29,30)(H2,24,25,26,27).
What are the key properties of 2-[[5-fluoro-4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]amino]benzoic acid?
2-[[5-fluoro-4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 408.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 175965161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).