(2-methyl-1,3-thiazol-4-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

C19H22F3N5O4S — CID 155839571

About (2-methyl-1,3-thiazol-4-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

(2-methyl-1,3-thiazol-4-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155839571) has the molecular formula C19H22F3N5O4S and a molecular weight of 473.48 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2-methyl-1,3-thiazol-4-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155839571
• Molecular Formula: C19H22F3N5O4S
• Molecular Weight: 473.48 g/mol
• Exact Mass: 473.13
• IUPAC Name: (2-methyl-1,3-thiazol-4-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(C(=O)N2CC3(CCC(CNc4ncccn4)CO3)C2)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H21N5O2S.C2HF3O2/c1-12-21-14(9-25-12)15(23)22-10-17(11-22)4-3-13(8-24-17)7-20-16-18-5-2-6-19-16;3-2(4,5)1(6)7/h2,5-6,9,13H,3-4,7-8,10-11H2,1H3,(H,18,19,20);(H,6,7)
• InChIKey: GUJUMVHYZZSHNX-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 117.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.48
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (2-methyl-1,3-thiazol-4-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155839571) is (2-methyl-1,3-thiazol-4-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is Cc1nc(C(=O)N2CC3(CCC(CNc4ncccn4)CO3)C2)cs1.O=C(O)C(F)(F)F.

What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is GUJUMVHYZZSHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S.C2HF3O2/c1-12-21-14(9-25-12)15(23)22-10-17(11-22)4-3-13(8-24-17)7-20-16-18-5-2-6-19-16;3-2(4,5)1(6)7/h2,5-6,9,13H,3-4,7-8,10-11H2,1H3,(H,18,19,20);(H,6,7).

What are the key properties of (2-methyl-1,3-thiazol-4-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

(2-methyl-1,3-thiazol-4-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 473.48 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-1,3-thiazol-4-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).