N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid

C19H25F3N6O3 — CID 155852531

IUPACN-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
SMILESCN(c1ncccn1)C1COC2(CCN(Cc3cncn3C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.C2HF3O2/c1-21-13-18-9-15(21)10-23-7-4-17(12-23)8-14(11-24-17)22(2)16-19-5-3-6-20-16;3-2(4,5)1(6)7/h3,5-6,9,13-14H,4,7-8,10-12H2,1-2H3;(H,6,7)
InChIKeyKIFSERIVDYRUDC-UHFFFAOYSA-N
MW442.44 g/mol
LogP1.71
Rot. Bonds4

About N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid

N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155852531) has the molecular formula C19H25F3N6O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155852531
Molecular FormulaC19H25F3N6O3
Molecular Weight442.44 g/mol
Exact Mass442.19
IUPAC NameN-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
SMILESCN(c1ncccn1)C1COC2(CCN(Cc3cncn3C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.C2HF3O2/c1-21-13-18-9-15(21)10-23-7-4-17(12-23)8-14(11-24-17)22(2)16-19-5-3-6-20-16;3-2(4,5)1(6)7/h3,5-6,9,13-14H,4,7-8,10-12H2,1-2H3;(H,6,7)
InChIKeyKIFSERIVDYRUDC-UHFFFAOYSA-N
XLogP1.71
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;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

8-[(3-Methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742729
3-(Methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743451
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
(4aR,7aS)-6-[(3-methylimidazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127022980
3-Imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155823978
(5R,9R)-2-pyrimidin-2-yl-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155824441
[3-(Pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155828424
N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829319
N-[[7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155835576
8-Pyrimidin-2-yl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155838142
7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155842453
7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155843852

Frequently Asked Questions

What is the IUPAC name of N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid (CID 155852531) is N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid is CN(c1ncccn1)C1COC2(CCN(Cc3cncn3C)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KIFSERIVDYRUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.C2HF3O2/c1-21-13-18-9-15(21)10-23-7-4-17(12-23)8-14(11-24-17)22(2)16-19-5-3-6-20-16;3-2(4,5)1(6)7/h3,5-6,9,13-14H,4,7-8,10-12H2,1-2H3;(H,6,7).
What are the key properties of N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 442.44 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).