4-amino-2-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-1,3-thiazole-5-carbonitrile;2,2,2-trifluoroacetic acid

C22H18Cl2F3N9O2S — CID 162325272

About 4-amino-2-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-1,3-thiazole-5-carbonitrile;2,2,2-trifluoroacetic acid

4-amino-2-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-1,3-thiazole-5-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 162325272) has the molecular formula C22H18Cl2F3N9O2S and a molecular weight of 600.41 g/mol. Its IUPAC name is 4-amino-2-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-1,3-thiazole-5-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-1,3-thiazole-5-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 162325272
• Molecular Formula: C22H18Cl2F3N9O2S
• Molecular Weight: 600.41 g/mol
• Exact Mass: 599.06
• IUPAC Name: 4-amino-2-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-1,3-thiazole-5-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1sc(NC2CCCN(c3nc(-c4ccc(Cl)cc4Cl)cc4ncnn34)C2)nc1N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H17Cl2N9S.C2HF3O2/c21-11-3-4-13(14(22)6-11)15-7-17-25-10-26-31(17)20(28-15)30-5-1-2-12(9-30)27-19-29-18(24)16(8-23)32-19;3-2(4,5)1(6)7/h3-4,6-7,10,12H,1-2,5,9,24H2,(H,27,29);(H,6,7)
• InChIKey: MERYQGFVFANUQE-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 158.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.41
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-1,3-thiazole-5-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-amino-2-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-1,3-thiazole-5-carbonitrile;2,2,2-trifluoroacetic acid (CID 162325272) is 4-amino-2-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-1,3-thiazole-5-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-amino-2-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-1,3-thiazole-5-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-amino-2-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-1,3-thiazole-5-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1sc(NC2CCCN(c3nc(-c4ccc(Cl)cc4Cl)cc4ncnn34)C2)nc1N.O=C(O)C(F)(F)F.

What is the InChIKey of 4-amino-2-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-1,3-thiazole-5-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is MERYQGFVFANUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N9S.C2HF3O2/c21-11-3-4-13(14(22)6-11)15-7-17-25-10-26-31(17)20(28-15)30-5-1-2-12(9-30)27-19-29-18(24)16(8-23)32-19;3-2(4,5)1(6)7/h3-4,6-7,10,12H,1-2,5,9,24H2,(H,27,29);(H,6,7).

What are the key properties of 4-amino-2-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-1,3-thiazole-5-carbonitrile;2,2,2-trifluoroacetic acid?

4-amino-2-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-1,3-thiazole-5-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 600.41 g/mol, XLogP of 4.72, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-1,3-thiazole-5-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162325272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).