2-(1-aminoethyl)-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C17H19F3N6O3S — CID 166299391

IUPAC2-(1-aminoethyl)-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1sc(C(C)N)nc1C(=O)NCCc1cn2cccnc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N6OS.C2HF3O2/c1-9(16)14-20-12(10(2)23-14)13(22)17-6-4-11-8-21-7-3-5-18-15(21)19-11;3-2(4,5)1(6)7/h3,5,7-9H,4,6,16H2,1-2H3,(H,17,22);(H,6,7)
InChIKeyPAOXZBFVBKWFEA-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.12
Rot. Bonds5

About 2-(1-aminoethyl)-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

2-(1-aminoethyl)-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166299391) has the molecular formula C17H19F3N6O3S and a molecular weight of 444.44 g/mol. Its IUPAC name is 2-(1-aminoethyl)-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-aminoethyl)-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166299391
Molecular FormulaC17H19F3N6O3S
Molecular Weight444.44 g/mol
Exact Mass444.12
IUPAC Name2-(1-aminoethyl)-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1sc(C(C)N)nc1C(=O)NCCc1cn2cccnc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N6OS.C2HF3O2/c1-9(16)14-20-12(10(2)23-14)13(22)17-6-4-11-8-21-7-3-5-18-15(21)19-11;3-2(4,5)1(6)7/h3,5,7-9H,4,6,16H2,1-2H3,(H,17,22);(H,6,7)
InChIKeyPAOXZBFVBKWFEA-UHFFFAOYSA-N
XLogP2.12
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1-aminoethyl)-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 166299391) is 2-(1-aminoethyl)-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1-aminoethyl)-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-aminoethyl)-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1sc(C(C)N)nc1C(=O)NCCc1cn2cccnc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-aminoethyl)-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PAOXZBFVBKWFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS.C2HF3O2/c1-9(16)14-20-12(10(2)23-14)13(22)17-6-4-11-8-21-7-3-5-18-15(21)19-11;3-2(4,5)1(6)7/h3,5,7-9H,4,6,16H2,1-2H3,(H,17,22);(H,6,7).
What are the key properties of 2-(1-aminoethyl)-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
2-(1-aminoethyl)-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 444.44 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166299391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).