cyclopenten-1-yl-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid

C20H25F3N4O4 — CID 155854771

About cyclopenten-1-yl-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid

cyclopenten-1-yl-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155854771) has the molecular formula C20H25F3N4O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is cyclopenten-1-yl-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: cyclopenten-1-yl-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155854771
• Molecular Formula: C20H25F3N4O4
• Molecular Weight: 442.44 g/mol
• Exact Mass: 442.18
• IUPAC Name: cyclopenten-1-yl-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(C1=CCCC1)N1CC[C@@]2(C[C@@H](Nc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H24N4O2.C2HF3O2/c23-16(14-4-1-2-5-14)22-10-7-18(13-22)12-15(6-11-24-18)21-17-19-8-3-9-20-17;3-2(4,5)1(6)7/h3-4,8-9,15H,1-2,5-7,10-13H2,(H,19,20,21);(H,6,7)/t15-,18+;/m0./s1
• InChIKey: AILGRACFDGZVSX-QVNYQEOOSA-N
• XLogP: 2.78
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.44
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclopenten-1-yl-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of cyclopenten-1-yl-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155854771) is cyclopenten-1-yl-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for cyclopenten-1-yl-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for cyclopenten-1-yl-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1=CCCC1)N1CC[C@@]2(C[C@@H](Nc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of cyclopenten-1-yl-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is AILGRACFDGZVSX-QVNYQEOOSA-N. The full InChI is InChI=1S/C18H24N4O2.C2HF3O2/c23-16(14-4-1-2-5-14)22-10-7-18(13-22)12-15(6-11-24-18)21-17-19-8-3-9-20-17;3-2(4,5)1(6)7/h3-4,8-9,15H,1-2,5-7,10-13H2,(H,19,20,21);(H,6,7)/t15-,18+;/m0./s1.

What are the key properties of cyclopenten-1-yl-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?

cyclopenten-1-yl-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 442.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenten-1-yl-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).