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

C24H22F3N5O3S — CID 117076612

IUPAC4-N-(1,3-benzothiazol-2-yl)-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2sc(Nc3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)nc2c1
InChIInChI=1S/C22H21N5OS.C2HF3O2/c1-2-4-20-19(3-1)26-22(29-20)25-17-9-10-23-21(15-17)24-16-5-7-18(8-6-16)27-11-13-28-14-12-27;3-2(4,5)1(6)7/h1-10,15H,11-14H2,(H2,23,24,25,26);(H,6,7)
InChIKeyCXUBMTVKTMTHLL-UHFFFAOYSA-N
MW517.53 g/mol
LogP5.65
Rot. Bonds5

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

4-N-(1,3-benzothiazol-2-yl)-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 117076612) has the molecular formula C24H22F3N5O3S and a molecular weight of 517.53 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID117076612
Molecular FormulaC24H22F3N5O3S
Molecular Weight517.53 g/mol
Exact Mass517.14
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2sc(Nc3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)nc2c1
InChIInChI=1S/C22H21N5OS.C2HF3O2/c1-2-4-20-19(3-1)26-22(29-20)25-17-9-10-23-21(15-17)24-16-5-7-18(8-6-16)27-11-13-28-14-12-27;3-2(4,5)1(6)7/h1-10,15H,11-14H2,(H2,23,24,25,26);(H,6,7)
InChIKeyCXUBMTVKTMTHLL-UHFFFAOYSA-N
XLogP5.65
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 117076405
N-(4-morpholin-4-ylphenyl)-4-(2-phenylimidazol-1-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 117076818
1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 117076685
N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405947
2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide
CID 117076406
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide
CID 42937418
bis(2,2,2-trifluoroacetic acid);2,2,2-trifluoro-1-[6-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone
CID 171930495
N-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,3-thiazol-2-yl]acetamide
CID 141440785
2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine
CID 63179153
2-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxylic acid
CID 80571818
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-ylpyridine-2-carboxamide
CID 9456512
2-(4-morpholin-4-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117092220

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 117076612) is 4-N-(1,3-benzothiazol-2-yl)-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc2sc(Nc3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)nc2c1.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is CXUBMTVKTMTHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS.C2HF3O2/c1-2-4-20-19(3-1)26-22(29-20)25-17-9-10-23-21(15-17)24-16-5-7-18(8-6-16)27-11-13-28-14-12-27;3-2(4,5)1(6)7/h1-10,15H,11-14H2,(H2,23,24,25,26);(H,6,7).
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?
4-N-(1,3-benzothiazol-2-yl)-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 517.53 g/mol, XLogP of 5.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-2-yl)-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).