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

C23H24F3N5O3 — CID 44527893

IUPACN-phenyl-3-[[2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCNc1ccnc(NCCc2ccccc2)n1)Nc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O.C2HF3O2/c27-20(25-18-9-5-2-6-10-18)13-16-22-19-12-15-24-21(26-19)23-14-11-17-7-3-1-4-8-17;3-2(4,5)1(6)7/h1-10,12,15H,11,13-14,16H2,(H,25,27)(H2,22,23,24,26);(H,6,7)
InChIKeyYPANXJVLLQEMQO-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.21
Rot. Bonds9

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

N-phenyl-3-[[2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527893) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is N-phenyl-3-[[2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-phenyl-3-[[2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid
PubChem CID44527893
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC NameN-phenyl-3-[[2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCNc1ccnc(NCCc2ccccc2)n1)Nc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O.C2HF3O2/c27-20(25-18-9-5-2-6-10-18)13-16-22-19-12-15-24-21(26-19)23-14-11-17-7-3-1-4-8-17;3-2(4,5)1(6)7/h1-10,12,15H,11,13-14,16H2,(H,25,27)(H2,22,23,24,26);(H,6,7)
InChIKeyYPANXJVLLQEMQO-UHFFFAOYSA-N
XLogP4.21
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-[[2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-phenyl-3-[[2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid (CID 44527893) is N-phenyl-3-[[2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-phenyl-3-[[2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-phenyl-3-[[2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid is O=C(CCNc1ccnc(NCCc2ccccc2)n1)Nc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-phenyl-3-[[2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is YPANXJVLLQEMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O.C2HF3O2/c27-20(25-18-9-5-2-6-10-18)13-16-22-19-12-15-24-21(26-19)23-14-11-17-7-3-1-4-8-17;3-2(4,5)1(6)7/h1-10,12,15H,11,13-14,16H2,(H,25,27)(H2,22,23,24,26);(H,6,7).
What are the key properties of N-phenyl-3-[[2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid?
N-phenyl-3-[[2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 475.47 g/mol, XLogP of 4.21, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-[[2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).