2-cyclopentyl-1-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid

C20H29F3N4O5 — CID 155851346

IUPAC2-cyclopentyl-1-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCCNc1ccnc(C2COCCN2C(=O)CC2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-24-10-8-19-16-6-7-20-18(21-16)15-13-25-11-9-22(15)17(23)12-14-4-2-3-5-14;3-2(4,5)1(6)7/h6-7,14-15H,2-5,8-13H2,1H3,(H,19,20,21);(H,6,7)
InChIKeyXASBLVVQLHWXEC-UHFFFAOYSA-N
MW462.47 g/mol
LogP2.65
Rot. Bonds7

About 2-cyclopentyl-1-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid

2-cyclopentyl-1-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155851346) has the molecular formula C20H29F3N4O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-cyclopentyl-1-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclopentyl-1-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155851346
Molecular FormulaC20H29F3N4O5
Molecular Weight462.47 g/mol
Exact Mass462.21
IUPAC Name2-cyclopentyl-1-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCCNc1ccnc(C2COCCN2C(=O)CC2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-24-10-8-19-16-6-7-20-18(21-16)15-13-25-11-9-22(15)17(23)12-14-4-2-3-5-14;3-2(4,5)1(6)7/h6-7,14-15H,2-5,8-13H2,1H3,(H,19,20,21);(H,6,7)
InChIKeyXASBLVVQLHWXEC-UHFFFAOYSA-N
XLogP2.65
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 54585108
(4S)-3-[2-[[(1S)-1-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479289
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127023285
Ethyl 3-[[2-ethoxy-3-oxo-1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propyl]amino]-3-oxopropanoate
CID 140360265
[3-[4-(Cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-fluorocyclobutyl)methanone
CID 131685948
[3-[4-(Cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(3,3-difluorocyclobutyl)methanone
CID 131687075
3,3-difluoro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]cyclobutane-1-carboxamide
CID 132400246
2-(3,3-difluorocyclobutyl)-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]acetamide
CID 132400292
2-(3,3-difluorocyclobutyl)-N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]acetamide
CID 146115696
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-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155825831
Cyclohexen-1-yl-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155825836

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclopentyl-1-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155851346) is 2-cyclopentyl-1-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclopentyl-1-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclopentyl-1-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid is COCCNc1ccnc(C2COCCN2C(=O)CC2CCCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopentyl-1-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is XASBLVVQLHWXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3.C2HF3O2/c1-24-10-8-19-16-6-7-20-18(21-16)15-13-25-11-9-22(15)17(23)12-14-4-2-3-5-14;3-2(4,5)1(6)7/h6-7,14-15H,2-5,8-13H2,1H3,(H,19,20,21);(H,6,7).
What are the key properties of 2-cyclopentyl-1-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
2-cyclopentyl-1-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 462.47 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).