4-[[4-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C22H18F3N7O2S — CID 44529598

IUPAC4-[[4-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(Nc2nccc(Nc3nc(-c4ccccc4)cs3)n2)cc1
InChIInChI=1S/C20H17N7S.C2HF3O2/c21-18(22)14-6-8-15(9-7-14)24-19-23-11-10-17(26-19)27-20-25-16(12-28-20)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-12H,(H3,21,22)(H2,23,24,25,26,27);(H,6,7)
InChIKeyRUWWMASVDRKDAM-UHFFFAOYSA-N
MW501.49 g/mol
LogP5.00
Rot. Bonds6

About 4-[[4-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

4-[[4-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 44529598) has the molecular formula C22H18F3N7O2S and a molecular weight of 501.49 g/mol. Its IUPAC name is 4-[[4-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
PubChem CID44529598
Molecular FormulaC22H18F3N7O2S
Molecular Weight501.49 g/mol
Exact Mass501.12
IUPAC Name4-[[4-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(Nc2nccc(Nc3nc(-c4ccccc4)cs3)n2)cc1
InChIInChI=1S/C20H17N7S.C2HF3O2/c21-18(22)14-6-8-15(9-7-14)24-19-23-11-10-17(26-19)27-20-25-16(12-28-20)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-12H,(H3,21,22)(H2,23,24,25,26,27);(H,6,7)
InChIKeyRUWWMASVDRKDAM-UHFFFAOYSA-N
XLogP5.00
TPSA149.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.49
LogP ≤ 55.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 44529598) is 4-[[4-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(Nc2nccc(Nc3nc(-c4ccccc4)cs3)n2)cc1.
What is the InChIKey of 4-[[4-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is RUWWMASVDRKDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7S.C2HF3O2/c21-18(22)14-6-8-15(9-7-14)24-19-23-11-10-17(26-19)27-20-25-16(12-28-20)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-12H,(H3,21,22)(H2,23,24,25,26,27);(H,6,7).
What are the key properties of 4-[[4-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
4-[[4-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.49 g/mol, XLogP of 5.00, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).