6-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-azaspiro[3.4]octan-2-amine;bis(2,2,2-trifluoroacetic acid)

C20H23F6N5O4S — CID 155826148

About 6-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-azaspiro[3.4]octan-2-amine;bis(2,2,2-trifluoroacetic acid)

6-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-azaspiro[3.4]octan-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826148) has the molecular formula C20H23F6N5O4S and a molecular weight of 543.49 g/mol. Its IUPAC name is 6-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-azaspiro[3.4]octan-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-azaspiro[3.4]octan-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155826148
• Molecular Formula: C20H23F6N5O4S
• Molecular Weight: 543.49 g/mol
• Exact Mass: 543.14
• IUPAC Name: 6-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-azaspiro[3.4]octan-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1csc(CN2CCC3(CC(Nc4ncccn4)C3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H21N5S.2C2HF3O2/c1-12-10-22-14(19-12)9-21-6-3-16(11-21)7-13(8-16)20-15-17-4-2-5-18-15;2*3-2(4,5)1(6)7/h2,4-5,10,13H,3,6-9,11H2,1H3,(H,17,18,20);2*(H,6,7)
• InChIKey: ZTUJXSNLWKZUPL-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 128.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.49
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-azaspiro[3.4]octan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-azaspiro[3.4]octan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155826148) is 6-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-azaspiro[3.4]octan-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-azaspiro[3.4]octan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-azaspiro[3.4]octan-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1csc(CN2CCC3(CC(Nc4ncccn4)C3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-azaspiro[3.4]octan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZTUJXSNLWKZUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5S.2C2HF3O2/c1-12-10-22-14(19-12)9-21-6-3-16(11-21)7-13(8-16)20-15-17-4-2-5-18-15;2*3-2(4,5)1(6)7/h2,4-5,10,13H,3,6-9,11H2,1H3,(H,17,18,20);2*(H,6,7).

What are the key properties of 6-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-azaspiro[3.4]octan-2-amine;bis(2,2,2-trifluoroacetic acid)?

6-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-azaspiro[3.4]octan-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 543.49 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-azaspiro[3.4]octan-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).