3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)propanamide;2,2,2-trifluoroacetic acid

C24H25F4N5O4 — CID 44527921

IUPAC3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)CCNc2ccnc(NCCc3ccc(F)cc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24FN5O2.C2HF3O2/c1-30-19-8-6-18(7-9-19)27-21(29)12-15-24-20-11-14-26-22(28-20)25-13-10-16-2-4-17(23)5-3-16;3-2(4,5)1(6)7/h2-9,11,14H,10,12-13,15H2,1H3,(H,27,29)(H2,24,25,26,28);(H,6,7)
InChIKeyHQMNLBIVADTEOL-UHFFFAOYSA-N
MW523.49 g/mol
LogP4.35
Rot. Bonds10

About 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)propanamide;2,2,2-trifluoroacetic acid

3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527921) has the molecular formula C24H25F4N5O4 and a molecular weight of 523.49 g/mol. Its IUPAC name is 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID44527921
Molecular FormulaC24H25F4N5O4
Molecular Weight523.49 g/mol
Exact Mass523.18
IUPAC Name3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)CCNc2ccnc(NCCc3ccc(F)cc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24FN5O2.C2HF3O2/c1-30-19-8-6-18(7-9-19)27-21(29)12-15-24-20-11-14-26-22(28-20)25-13-10-16-2-4-17(23)5-3-16;3-2(4,5)1(6)7/h2-9,11,14H,10,12-13,15H2,1H3,(H,27,29)(H2,24,25,26,28);(H,6,7)
InChIKeyHQMNLBIVADTEOL-UHFFFAOYSA-N
XLogP4.35
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)propanamide;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 44527921) is 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)propanamide;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)CCNc2ccnc(NCCc3ccc(F)cc3)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is HQMNLBIVADTEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2.C2HF3O2/c1-30-19-8-6-18(7-9-19)27-21(29)12-15-24-20-11-14-26-22(28-20)25-13-10-16-2-4-17(23)5-3-16;3-2(4,5)1(6)7/h2-9,11,14H,10,12-13,15H2,1H3,(H,27,29)(H2,24,25,26,28);(H,6,7).
What are the key properties of 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)propanamide;2,2,2-trifluoroacetic acid?
3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 523.49 g/mol, XLogP of 4.35, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).