[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

C20H23F3N4O4S — CID 155823459

IUPAC[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CCC2(CC1)CC(Nc1ncccn1)CCO2
InChIInChI=1S/C18H22N4O2S.C2HF3O2/c23-16(15-3-1-12-25-15)22-9-5-18(6-10-22)13-14(4-11-24-18)21-17-19-7-2-8-20-17;3-2(4,5)1(6)7/h1-3,7-8,12,14H,4-6,9-11,13H2,(H,19,20,21);(H,6,7)
InChIKeyRDLCAYDJMCRCIJ-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.44
Rot. Bonds3

About [4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155823459) has the molecular formula C20H23F3N4O4S and a molecular weight of 472.49 g/mol. Its IUPAC name is [4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155823459
Molecular FormulaC20H23F3N4O4S
Molecular Weight472.49 g/mol
Exact Mass472.14
IUPAC Name[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CCC2(CC1)CC(Nc1ncccn1)CCO2
InChIInChI=1S/C18H22N4O2S.C2HF3O2/c23-16(15-3-1-12-25-15)22-9-5-18(6-10-22)13-14(4-11-24-18)21-17-19-7-2-8-20-17;3-2(4,5)1(6)7/h1-3,7-8,12,14H,4-6,9-11,13H2,(H,19,20,21);(H,6,7)
InChIKeyRDLCAYDJMCRCIJ-UHFFFAOYSA-N
XLogP3.44
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155823459) is [4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccs1)N1CCC2(CC1)CC(Nc1ncccn1)CCO2.
What is the InChIKey of [4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is RDLCAYDJMCRCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S.C2HF3O2/c23-16(15-3-1-12-25-15)22-9-5-18(6-10-22)13-14(4-11-24-18)21-17-19-7-2-8-20-17;3-2(4,5)1(6)7/h1-3,7-8,12,14H,4-6,9-11,13H2,(H,19,20,21);(H,6,7).
What are the key properties of [4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.49 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).