(3-methylphenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

C22H25F3N4O4 — CID 155832373

IUPAC(3-methylphenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)N2CC3(CCC(CNc4ncccn4)CO3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2.C2HF3O2/c1-15-4-2-5-17(10-15)18(25)24-13-20(14-24)7-6-16(12-26-20)11-23-19-21-8-3-9-22-19;3-2(4,5)1(6)7/h2-5,8-10,16H,6-7,11-14H2,1H3,(H,21,22,23);(H,6,7)
InChIKeyDCNWZCIOXBKJID-UHFFFAOYSA-N
MW466.46 g/mol
LogP3.15
Rot. Bonds4

About (3-methylphenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

(3-methylphenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155832373) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is (3-methylphenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-methylphenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155832373
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Name(3-methylphenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)N2CC3(CCC(CNc4ncccn4)CO3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2.C2HF3O2/c1-15-4-2-5-17(10-15)18(25)24-13-20(14-24)7-6-16(12-26-20)11-23-19-21-8-3-9-22-19;3-2(4,5)1(6)7/h2-5,8-10,16H,6-7,11-14H2,1H3,(H,21,22,23);(H,6,7)
InChIKeyDCNWZCIOXBKJID-UHFFFAOYSA-N
XLogP3.15
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3-methylphenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;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

2-fluoro-N-methyl-N-(oxan-4-yl)-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide
CID 89489805
2-fluoro-N-(oxan-4-yl)-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide
CID 89489942
N-{[1-(pyrimidin-2-yl)piperidin-4-yl]methyl}-3-(trifluoromethyl)benzamide
CID 49687789
2-Methyl-4-(3-{[4-(2-pyrimidinylamino)-1-piperidinyl]carbonyl}phenyl)-2-butanol
CID 70754994
N-((4-morpholinopyrimidin-2-yl)methyl)-3-(trifluoromethyl)benzamide
CID 72718098
8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118743773
N-[3-hydroxy-1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 14854948
trans-N-[3-hydroxy-1-[2-(2-pyrimidinylamino)ethyl]-4-piperidinyl]-3-(trifluoromethyl)benzamide
CID 14854949
N-[(3S,4S)-3-hydroxy-1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 54388312
2-fluoro-N-(oxan-4-yl)-4-[1-[[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]benzamide
CID 123372092
2-fluoro-N-(oxan-4-yl)-4-[(1S)-1-[[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]benzamide
CID 130273142
2-fluoro-N-methyl-N-(oxan-4-yl)-4-[(1S)-1-[[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]benzamide
CID 130274153

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-methylphenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155832373) is (3-methylphenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-methylphenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-methylphenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cccc(C(=O)N2CC3(CCC(CNc4ncccn4)CO3)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3-methylphenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is DCNWZCIOXBKJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.C2HF3O2/c1-15-4-2-5-17(10-15)18(25)24-13-20(14-24)7-6-16(12-26-20)11-23-19-21-8-3-9-22-19;3-2(4,5)1(6)7/h2-5,8-10,16H,6-7,11-14H2,1H3,(H,21,22,23);(H,6,7).
What are the key properties of (3-methylphenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
(3-methylphenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).