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

C20H25F3N6O4 — CID 155848257

IUPAC(1-methylimidazol-4-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCn1cnc(C(=O)N2CCC3(CC2)CC(Nc2ncccn2)CCO3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-23-12-15(21-13-23)16(25)24-8-4-18(5-9-24)11-14(3-10-26-18)22-17-19-6-2-7-20-17;3-2(4,5)1(6)7/h2,6-7,12-14H,3-5,8-11H2,1H3,(H,19,20,22);(H,6,7)
InChIKeyIWHDVUHUZQTTEF-UHFFFAOYSA-N
MW470.45 g/mol
LogP2.11
Rot. Bonds3

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

(1-methylimidazol-4-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155848257) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is (1-methylimidazol-4-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methylimidazol-4-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155848257
Molecular FormulaC20H25F3N6O4
Molecular Weight470.45 g/mol
Exact Mass470.19
IUPAC Name(1-methylimidazol-4-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCn1cnc(C(=O)N2CCC3(CC2)CC(Nc2ncccn2)CCO3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-23-12-15(21-13-23)16(25)24-8-4-18(5-9-24)11-14(3-10-26-18)22-17-19-6-2-7-20-17;3-2(4,5)1(6)7/h2,6-7,12-14H,3-5,8-11H2,1H3,(H,19,20,22);(H,6,7)
InChIKeyIWHDVUHUZQTTEF-UHFFFAOYSA-N
XLogP2.11
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1-methylimidazol-4-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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-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
[3-[(5-Fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone
CID 131652308
[3-(Methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155833764
N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155834200
(5-Methylpyrazin-2-yl)-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 155835691
[8-[2-[(5-Methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837079
Pyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155839147

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methylimidazol-4-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid (CID 155848257) is (1-methylimidazol-4-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methylimidazol-4-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methylimidazol-4-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid is Cn1cnc(C(=O)N2CCC3(CC2)CC(Nc2ncccn2)CCO3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methylimidazol-4-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IWHDVUHUZQTTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2.C2HF3O2/c1-23-12-15(21-13-23)16(25)24-8-4-18(5-9-24)11-14(3-10-26-18)22-17-19-6-2-7-20-17;3-2(4,5)1(6)7/h2,6-7,12-14H,3-5,8-11H2,1H3,(H,19,20,22);(H,6,7).
What are the key properties of (1-methylimidazol-4-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
(1-methylimidazol-4-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 2.11, 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)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).