[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C20H28F3N5O4 — CID 155830606

IUPAC[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(NCCC2CCOC23CN(C(=O)N2CCCC2)C3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c1-14-10-20-16(21-11-14)19-6-4-15-5-9-25-18(15)12-23(13-18)17(24)22-7-2-3-8-22;3-2(4,5)1(6)7/h10-11,15H,2-9,12-13H2,1H3,(H,19,20,21);(H,6,7)
InChIKeyAZNXPFOAKCBGJC-UHFFFAOYSA-N
MW459.47 g/mol
LogP2.53
Rot. Bonds4

About [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155830606) has the molecular formula C20H28F3N5O4 and a molecular weight of 459.47 g/mol. Its IUPAC name is [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone;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]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155830606
Molecular FormulaC20H28F3N5O4
Molecular Weight459.47 g/mol
Exact Mass459.21
IUPAC Name[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(NCCC2CCOC23CN(C(=O)N2CCCC2)C3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c1-14-10-20-16(21-11-14)19-6-4-15-5-9-25-18(15)12-23(13-18)17(24)22-7-2-3-8-22;3-2(4,5)1(6)7/h10-11,15H,2-9,12-13H2,1H3,(H,19,20,21);(H,6,7)
InChIKeyAZNXPFOAKCBGJC-UHFFFAOYSA-N
XLogP2.53
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea
CID 124239120
3-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea
CID 125245838
N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide
CID 131653399
5-methyl-N-[2-[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155823443
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
5-methyl-N-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155827877
[3-(Pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155828424
2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155830362
N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 155832696
1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155832915

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]-pyrrolidin-1-ylmethanone;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]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155830606) is [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone;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]-pyrrolidin-1-ylmethanone;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]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is Cc1cnc(NCCC2CCOC23CN(C(=O)N2CCCC2)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]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is AZNXPFOAKCBGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2.C2HF3O2/c1-14-10-20-16(21-11-14)19-6-4-15-5-9-25-18(15)12-23(13-18)17(24)22-7-2-3-8-22;3-2(4,5)1(6)7/h10-11,15H,2-9,12-13H2,1H3,(H,19,20,21);(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]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).