(1-methylimidazol-4-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

C19H23F3N6O4 — CID 155843483

IUPAC(1-methylimidazol-4-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCn1cnc(C(=O)N2CCC3(CC2)CC(Nc2ncccn2)CO3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.C2HF3O2/c1-22-10-14(20-12-22)15(24)23-7-3-17(4-8-23)9-13(11-25-17)21-16-18-5-2-6-19-16;3-2(4,5)1(6)7/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3,(H,18,19,21);(H,6,7)
InChIKeyXDHYQHICLBLIBX-UHFFFAOYSA-N
MW456.43 g/mol
LogP1.72
Rot. Bonds3

About (1-methylimidazol-4-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

(1-methylimidazol-4-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155843483) has the molecular formula C19H23F3N6O4 and a molecular weight of 456.43 g/mol. Its IUPAC name is (1-methylimidazol-4-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methylimidazol-4-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155843483
Molecular FormulaC19H23F3N6O4
Molecular Weight456.43 g/mol
Exact Mass456.17
IUPAC Name(1-methylimidazol-4-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCn1cnc(C(=O)N2CCC3(CC2)CC(Nc2ncccn2)CO3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.C2HF3O2/c1-22-10-14(20-12-22)15(24)23-7-3-17(4-8-23)9-13(11-25-17)21-16-18-5-2-6-19-16;3-2(4,5)1(6)7/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3,(H,18,19,21);(H,6,7)
InChIKeyXDHYQHICLBLIBX-UHFFFAOYSA-N
XLogP1.72
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1-methylimidazol-4-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742708
8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118743790
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127024035
1-[5-Methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 175755582
[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-imidazol-5-yl)methanone
CID 97395511
[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-imidazol-5-yl)methanone
CID 97395512
[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-imidazol-5-yl)methanone
CID 97395513
[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-imidazol-5-yl)methanone
CID 97395514
[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone
CID 97408931
[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone
CID 97408932
[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone
CID 97408933
[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone
CID 97408934

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methylimidazol-4-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (CID 155843483) is (1-methylimidazol-4-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methylimidazol-4-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methylimidazol-4-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is Cn1cnc(C(=O)N2CCC3(CC2)CC(Nc2ncccn2)CO3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methylimidazol-4-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XDHYQHICLBLIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2.C2HF3O2/c1-22-10-14(20-12-22)15(24)23-7-3-17(4-8-23)9-13(11-25-17)21-16-18-5-2-6-19-16;3-2(4,5)1(6)7/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3,(H,18,19,21);(H,6,7).
What are the key properties of (1-methylimidazol-4-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
(1-methylimidazol-4-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.43 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-4-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).