[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid

C21H29F3N4O5 — CID 155834960

IUPAC[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(NCCC2CCOC23CN(C(=O)C2CCOCC2)C3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O3.C2HF3O2/c1-14-10-21-18(22-11-14)20-6-2-16-5-9-26-19(16)12-23(13-19)17(24)15-3-7-25-8-4-15;3-2(4,5)1(6)7/h10-11,15-16H,2-9,12-13H2,1H3,(H,20,21,22);(H,6,7)
InChIKeyGFYRDYLSAMIKOT-UHFFFAOYSA-N
MW474.48 g/mol
LogP2.26
Rot. Bonds5

About [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid

[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155834960) has the molecular formula C21H29F3N4O5 and a molecular weight of 474.48 g/mol. Its IUPAC name is [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155834960
Molecular FormulaC21H29F3N4O5
Molecular Weight474.48 g/mol
Exact Mass474.21
IUPAC Name[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(NCCC2CCOC23CN(C(=O)C2CCOCC2)C3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O3.C2HF3O2/c1-14-10-21-18(22-11-14)20-6-2-16-5-9-26-19(16)12-23(13-19)17(24)15-3-7-25-8-4-15;3-2(4,5)1(6)7/h10-11,15-16H,2-9,12-13H2,1H3,(H,20,21,22);(H,6,7)
InChIKeyGFYRDYLSAMIKOT-UHFFFAOYSA-N
XLogP2.26
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[(8R)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide
CID 124229641
N-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide
CID 124229642
3,3-difluoro-N-[2-[(8R)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclobutane-1-carboxamide
CID 124233879
3,3-difluoro-N-[2-[(8S)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclobutane-1-carboxamide
CID 124233880
N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide
CID 131653399
3,3-difluoro-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]cyclobutane-1-carboxamide
CID 133135706
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824099
Oxan-4-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155824571
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155826385
N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155826623
1-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
CID 155826876
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155827229

Frequently Asked Questions

What is the IUPAC name of [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155834960) is [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid is Cc1cnc(NCCC2CCOC23CN(C(=O)C2CCOCC2)C3)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GFYRDYLSAMIKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3.C2HF3O2/c1-14-10-21-18(22-11-14)20-6-2-16-5-9-26-19(16)12-23(13-19)17(24)15-3-7-25-8-4-15;3-2(4,5)1(6)7/h10-11,15-16H,2-9,12-13H2,1H3,(H,20,21,22);(H,6,7).
What are the key properties of [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid?
[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 474.48 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).