N-(4-methoxyphenyl)-3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid

C25H28F3N5O4 — CID 44527815

IUPACN-(4-methoxyphenyl)-3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)CCNc2cc(C)nc(NCCc3ccccc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O2.C2HF3O2/c1-17-16-21(28-23(26-17)25-14-12-18-6-4-3-5-7-18)24-15-13-22(29)27-19-8-10-20(30-2)11-9-19;3-2(4,5)1(6)7/h3-11,16H,12-15H2,1-2H3,(H,27,29)(H2,24,25,26,28);(H,6,7)
InChIKeyQEVNUGQWVFYEMC-UHFFFAOYSA-N
MW519.52 g/mol
LogP4.52
Rot. Bonds10

About N-(4-methoxyphenyl)-3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid

N-(4-methoxyphenyl)-3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527815) has the molecular formula C25H28F3N5O4 and a molecular weight of 519.52 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid
PubChem CID44527815
Molecular FormulaC25H28F3N5O4
Molecular Weight519.52 g/mol
Exact Mass519.21
IUPAC NameN-(4-methoxyphenyl)-3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)CCNc2cc(C)nc(NCCc3ccccc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O2.C2HF3O2/c1-17-16-21(28-23(26-17)25-14-12-18-6-4-3-5-7-18)24-15-13-22(29)27-19-8-10-20(30-2)11-9-19;3-2(4,5)1(6)7/h3-11,16H,12-15H2,1-2H3,(H,27,29)(H2,24,25,26,28);(H,6,7)
InChIKeyQEVNUGQWVFYEMC-UHFFFAOYSA-N
XLogP4.52
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-methoxyphenyl)-3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid (CID 44527815) is N-(4-methoxyphenyl)-3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-methoxyphenyl)-3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-methoxyphenyl)-3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)CCNc2cc(C)nc(NCCc3ccccc3)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-methoxyphenyl)-3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is QEVNUGQWVFYEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2.C2HF3O2/c1-17-16-21(28-23(26-17)25-14-12-18-6-4-3-5-7-18)24-15-13-22(29)27-19-8-10-20(30-2)11-9-19;3-2(4,5)1(6)7/h3-11,16H,12-15H2,1-2H3,(H,27,29)(H2,24,25,26,28);(H,6,7).
What are the key properties of N-(4-methoxyphenyl)-3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid?
N-(4-methoxyphenyl)-3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 519.52 g/mol, XLogP of 4.52, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).