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

C17H23F3N4O4 — CID 155835480

IUPAC1-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N1CC[C@@]2(C[C@@H](Nc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-2-13(20)19-8-5-15(11-19)10-12(4-9-21-15)18-14-16-6-3-7-17-14;3-2(4,5)1(6)7/h3,6-7,12H,2,4-5,8-11H2,1H3,(H,16,17,18);(H,6,7)/t12-,15+;/m0./s1
InChIKeyKNGJPNCJUFANKB-SBKWZQTDSA-N
MW404.39 g/mol
LogP2.08
Rot. Bonds3

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

1-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155835480) has the molecular formula C17H23F3N4O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155835480
Molecular FormulaC17H23F3N4O4
Molecular Weight404.39 g/mol
Exact Mass404.17
IUPAC Name1-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N1CC[C@@]2(C[C@@H](Nc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-2-13(20)19-8-5-15(11-19)10-12(4-9-21-15)18-14-16-6-3-7-17-14;3-2(4,5)1(6)7/h3,6-7,12H,2,4-5,8-11H2,1H3,(H,16,17,18);(H,6,7)/t12-,15+;/m0./s1
InChIKeyKNGJPNCJUFANKB-SBKWZQTDSA-N
XLogP2.08
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-2-[(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
CID 118742869
9-Pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743078
2-Methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743458
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127023285
(1-Fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 131685292
(3,3-Difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131685902
(1-Fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131686679
(1-Fluorocyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131686820
(3-Fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131687521
1-[4-[(2S,3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-2-yl]piperidin-1-yl]ethanone
CID 132330996
(3S,3aR,7aR)-N-cyclopropyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823546
(3S,3aR,7aR)-N-cyclopentyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823705

Frequently Asked Questions

What is the IUPAC name of 1-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 155835480) is 1-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid is CCC(=O)N1CC[C@@]2(C[C@@H](Nc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is KNGJPNCJUFANKB-SBKWZQTDSA-N. The full InChI is InChI=1S/C15H22N4O2.C2HF3O2/c1-2-13(20)19-8-5-15(11-19)10-12(4-9-21-15)18-14-16-6-3-7-17-14;3-2(4,5)1(6)7/h3,6-7,12H,2,4-5,8-11H2,1H3,(H,16,17,18);(H,6,7)/t12-,15+;/m0./s1.
What are the key properties of 1-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
1-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).