5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine

C23H28FN5 — CID 123654426

IUPAC5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
SMILESCCC(C)(C)c1ccc(Nc2nc(Nc3ccc(C)cc3)ncc2F)cc1NC
InChIInChI=1S/C23H28FN5/c1-6-23(3,4)18-12-11-17(13-20(18)25-5)27-21-19(24)14-26-22(29-21)28-16-9-7-15(2)8-10-16/h7-14,25H,6H2,1-5H3,(H2,26,27,28,29)
InChIKeyKTFSLMZRQBUDAI-UHFFFAOYSA-N
MW393.51 g/mol
LogP6.14
Rot. Bonds7

About 5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine

5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine (PubChem CID 123654426) has the molecular formula C23H28FN5 and a molecular weight of 393.51 g/mol. Its IUPAC name is 5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
PubChem CID123654426
Molecular FormulaC23H28FN5
Molecular Weight393.51 g/mol
Exact Mass393.23
IUPAC Name5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
SMILESCCC(C)(C)c1ccc(Nc2nc(Nc3ccc(C)cc3)ncc2F)cc1NC
InChIInChI=1S/C23H28FN5/c1-6-23(3,4)18-12-11-17(13-20(18)25-5)27-21-19(24)14-26-22(29-21)28-16-9-7-15(2)8-10-16/h7-14,25H,6H2,1-5H3,(H2,26,27,28,29)
InChIKeyKTFSLMZRQBUDAI-UHFFFAOYSA-N
XLogP6.14
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)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-(4-ethylphenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80761999
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
5-fluoro-4-N-(4-iodophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80763314
5-fluoro-4-N-(4-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761234
4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 22060693
2-N,4-N-bis(3-amino-4-methylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060880
4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80736680
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol
CID 22060456
2-N-(4-amino-3-methylphenyl)-4-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine
CID 142899048
4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 104781958
4-N-(4-chlorophenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80761361
2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060532

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine (CID 123654426) is 5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine is CCC(C)(C)c1ccc(Nc2nc(Nc3ccc(C)cc3)ncc2F)cc1NC.
What is the InChIKey of 5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine?
The InChIKey is KTFSLMZRQBUDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5/c1-6-23(3,4)18-12-11-17(13-20(18)25-5)27-21-19(24)14-26-22(29-21)28-16-9-7-15(2)8-10-16/h7-14,25H,6H2,1-5H3,(H2,26,27,28,29).
What are the key properties of 5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine?
5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine has a molecular weight of 393.51 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 123654426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).