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

C20H27F3N4O4S — CID 155826065

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

[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155826065) has the molecular formula C20H27F3N4O4S and a molecular weight of 476.52 g/mol. Its IUPAC name is [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155826065
• Molecular Formula: C20H27F3N4O4S
• Molecular Weight: 476.52 g/mol
• Exact Mass: 476.17
• IUPAC Name: [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(C1CCSCC1)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N4O2S.C2HF3O2/c23-16(15-3-8-25-9-4-15)22-12-18(13-22)5-2-14(11-24-18)10-21-17-19-6-1-7-20-17;3-2(4,5)1(6)7/h1,6-7,14-15H,2-5,8-13H2,(H,19,20,21);(H,6,7)
• InChIKey: OBCXFVVSDRHJBJ-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.52
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155826065) is [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CCSCC1)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F.

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

The InChIKey is OBCXFVVSDRHJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S.C2HF3O2/c23-16(15-3-8-25-9-4-15)22-12-18(13-22)5-2-14(11-24-18)10-21-17-19-6-1-7-20-17;3-2(4,5)1(6)7/h1,6-7,14-15H,2-5,8-13H2,(H,19,20,21);(H,6,7).

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

[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 476.52 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).