3-(3-chloro-4-fluorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide

C20H25ClFN5O2 — CID 122294239

IUPAC3-(3-chloro-4-fluorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide
SMILESCc1nc(NCCNC(=O)CCc2ccc(F)c(Cl)c2)cc(N2CCOCC2)n1
InChIInChI=1S/C20H25ClFN5O2/c1-14-25-18(13-19(26-14)27-8-10-29-11-9-27)23-6-7-24-20(28)5-3-15-2-4-17(22)16(21)12-15/h2,4,12-13H,3,5-11H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyLWDCFESWLVBCTD-UHFFFAOYSA-N
MW421.90 g/mol
LogP2.58
Rot. Bonds8

About 3-(3-chloro-4-fluorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide

3-(3-chloro-4-fluorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide (PubChem CID 122294239) has the molecular formula C20H25ClFN5O2 and a molecular weight of 421.90 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide
PubChem CID122294239
Molecular FormulaC20H25ClFN5O2
Molecular Weight421.90 g/mol
Exact Mass421.17
IUPAC Name3-(3-chloro-4-fluorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide
SMILESCc1nc(NCCNC(=O)CCc2ccc(F)c(Cl)c2)cc(N2CCOCC2)n1
InChIInChI=1S/C20H25ClFN5O2/c1-14-25-18(13-19(26-14)27-8-10-29-11-9-27)23-6-7-24-20(28)5-3-15-2-4-17(22)16(21)12-15/h2,4,12-13H,3,5-11H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyLWDCFESWLVBCTD-UHFFFAOYSA-N
XLogP2.58
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-fluorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide
CID 122290240
3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122340900
3-(3-chloro-4-fluorophenyl)-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]propanamide
CID 122319168
4-chloro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
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CID 70702870
1-(4-chlorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]cyclopentane-1-carboxamide
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N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-phenylmethoxyacetamide
CID 122294181
4-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56699188
3-(3-chlorophenyl)-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 122327995
1-(2-fluorophenyl)-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50945805
3-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide (CID 122294239) is 3-(3-chloro-4-fluorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide is Cc1nc(NCCNC(=O)CCc2ccc(F)c(Cl)c2)cc(N2CCOCC2)n1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide?
The InChIKey is LWDCFESWLVBCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN5O2/c1-14-25-18(13-19(26-14)27-8-10-29-11-9-27)23-6-7-24-20(28)5-3-15-2-4-17(22)16(21)12-15/h2,4,12-13H,3,5-11H2,1H3,(H,24,28)(H,23,25,26).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide?
3-(3-chloro-4-fluorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide has a molecular weight of 421.90 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide is sourced from PubChem (CID 122294239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).