2-N-(4-morpholin-4-ylphenyl)-4-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid

C25H23F3N6O3S — CID 117076652

IUPAC2-N-(4-morpholin-4-ylphenyl)-4-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cncc(-c2csc(Nc3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)n2)c1
InChIInChI=1S/C23H22N6OS.C2HF3O2/c1-2-17(15-24-8-1)21-16-31-23(28-21)27-19-7-9-25-22(14-19)26-18-3-5-20(6-4-18)29-10-12-30-13-11-29;3-2(4,5)1(6)7/h1-9,14-16H,10-13H2,(H2,25,26,27,28);(H,6,7)
InChIKeySAJRKZMCVKYKBE-UHFFFAOYSA-N
MW544.56 g/mol
LogP5.56
Rot. Bonds6

About 2-N-(4-morpholin-4-ylphenyl)-4-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid

2-N-(4-morpholin-4-ylphenyl)-4-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 117076652) has the molecular formula C25H23F3N6O3S and a molecular weight of 544.56 g/mol. Its IUPAC name is 2-N-(4-morpholin-4-ylphenyl)-4-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-N-(4-morpholin-4-ylphenyl)-4-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID117076652
Molecular FormulaC25H23F3N6O3S
Molecular Weight544.56 g/mol
Exact Mass544.15
IUPAC Name2-N-(4-morpholin-4-ylphenyl)-4-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cncc(-c2csc(Nc3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)n2)c1
InChIInChI=1S/C23H22N6OS.C2HF3O2/c1-2-17(15-24-8-1)21-16-31-23(28-21)27-19-7-9-25-22(14-19)26-18-3-5-20(6-4-18)29-10-12-30-13-11-29;3-2(4,5)1(6)7/h1-9,14-16H,10-13H2,(H2,25,26,27,28);(H,6,7)
InChIKeySAJRKZMCVKYKBE-UHFFFAOYSA-N
XLogP5.56
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-morpholin-4-ylphenyl)-4-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-N-(4-morpholin-4-ylphenyl)-4-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 117076652) is 2-N-(4-morpholin-4-ylphenyl)-4-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-N-(4-morpholin-4-ylphenyl)-4-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-N-(4-morpholin-4-ylphenyl)-4-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cncc(-c2csc(Nc3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)n2)c1.
What is the InChIKey of 2-N-(4-morpholin-4-ylphenyl)-4-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is SAJRKZMCVKYKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS.C2HF3O2/c1-2-17(15-24-8-1)21-16-31-23(28-21)27-19-7-9-25-22(14-19)26-18-3-5-20(6-4-18)29-10-12-30-13-11-29;3-2(4,5)1(6)7/h1-9,14-16H,10-13H2,(H2,25,26,27,28);(H,6,7).
What are the key properties of 2-N-(4-morpholin-4-ylphenyl)-4-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?
2-N-(4-morpholin-4-ylphenyl)-4-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 544.56 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-morpholin-4-ylphenyl)-4-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).