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

C22H29F3N4O4 — CID 155830925

IUPAC2-(cyclohexen-1-yl)-1-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1=CCCCC1)N1CC[C@@]2(C[C@H](Nc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.C2HF3O2/c25-18(13-16-5-2-1-3-6-16)24-11-8-20(15-24)14-17(7-12-26-20)23-19-21-9-4-10-22-19;3-2(4,5)1(6)7/h4-5,9-10,17H,1-3,6-8,11-15H2,(H,21,22,23);(H,6,7)/t17-,20-;/m1./s1
InChIKeyIOHJZHUKFVFULR-OGPPPPIKSA-N
MW470.49 g/mol
LogP3.56
Rot. Bonds4

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

2-(cyclohexen-1-yl)-1-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155830925) has the molecular formula C22H29F3N4O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155830925
Molecular FormulaC22H29F3N4O4
Molecular Weight470.49 g/mol
Exact Mass470.21
IUPAC Name2-(cyclohexen-1-yl)-1-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1=CCCCC1)N1CC[C@@]2(C[C@H](Nc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.C2HF3O2/c25-18(13-16-5-2-1-3-6-16)24-11-8-20(15-24)14-17(7-12-26-20)23-19-21-9-4-10-22-19;3-2(4,5)1(6)7/h4-5,9-10,17H,1-3,6-8,11-15H2,(H,21,22,23);(H,6,7)/t17-,20-;/m1./s1
InChIKeyIOHJZHUKFVFULR-OGPPPPIKSA-N
XLogP3.56
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

Oxan-4-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155824571
2-methoxy-N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155825267
Cyclohexen-1-yl-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155825836
2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155826189
1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155827435
(2-Methylcyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155828362
(5R,9S)-2-cyclopentyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828447
2-methyl-N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]propanamide;2,2,2-trifluoroacetic acid
CID 155828647
1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
CID 155828949
2-Methoxy-1-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155829063
(5R,9R)-2-cyclopentyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155830149
(5R,9R)-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155830237

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155830925) is 2-(cyclohexen-1-yl)-1-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(CC1=CCCCC1)N1CC[C@@]2(C[C@H](Nc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is IOHJZHUKFVFULR-OGPPPPIKSA-N. The full InChI is InChI=1S/C20H28N4O2.C2HF3O2/c25-18(13-16-5-2-1-3-6-16)24-11-8-20(15-24)14-17(7-12-26-20)23-19-21-9-4-10-22-19;3-2(4,5)1(6)7/h4-5,9-10,17H,1-3,6-8,11-15H2,(H,21,22,23);(H,6,7)/t17-,20-;/m1./s1.
What are the key properties of 2-(cyclohexen-1-yl)-1-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
2-(cyclohexen-1-yl)-1-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.49 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).