1-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C20H28F3N5O4 — CID 155847999

IUPAC1-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cc(N2CC3(C2)OCCC3CCN2CCCC2=O)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c1-21(2)15-10-16(20-13-19-15)23-11-18(12-23)14(6-9-25-18)5-8-22-7-3-4-17(22)24;3-2(4,5)1(6)7/h10,13-14H,3-9,11-12H2,1-2H3;(H,6,7)
InChIKeyYXPFAABBGFJXQK-UHFFFAOYSA-N
MW459.47 g/mol
LogP1.78
Rot. Bonds5

About 1-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155847999) has the molecular formula C20H28F3N5O4 and a molecular weight of 459.47 g/mol. Its IUPAC name is 1-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155847999
Molecular FormulaC20H28F3N5O4
Molecular Weight459.47 g/mol
Exact Mass459.21
IUPAC Name1-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cc(N2CC3(C2)OCCC3CCN2CCCC2=O)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c1-21(2)15-10-16(20-13-19-15)23-11-18(12-23)14(6-9-25-18)5-8-22-7-3-4-17(22)24;3-2(4,5)1(6)7/h10,13-14H,3-9,11-12H2,1-2H3;(H,6,7)
InChIKeyYXPFAABBGFJXQK-UHFFFAOYSA-N
XLogP1.78
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826221
2-cyclopropyl-N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155831162
N-[[(3R,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 155831392
N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155834164
N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155839550
2-[[2-[6-(Dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155844508
N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155848999
6-[(3S,3aS,6aS)-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155852492
N,N-dimethyl-6-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155852782
2-[[2-(6-Methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155862087
N-[2-[(8S)-2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide
CID 124234616
N-[2-[(8R)-2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide
CID 124234617

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 155847999) is 1-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is CN(C)c1cc(N2CC3(C2)OCCC3CCN2CCCC2=O)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is YXPFAABBGFJXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2.C2HF3O2/c1-21(2)15-10-16(20-13-19-15)23-11-18(12-23)14(6-9-25-18)5-8-22-7-3-4-17(22)24;3-2(4,5)1(6)7/h10,13-14H,3-9,11-12H2,1-2H3;(H,6,7).
What are the key properties of 1-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).