3-(3-chloro-4-fluorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide

C21H24ClFN6O — CID 122290240

IUPAC3-(3-chloro-4-fluorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide
SMILESCc1cc(C)n(-c2cc(NCCNC(=O)CCc3ccc(F)c(Cl)c3)nc(C)n2)n1
InChIInChI=1S/C21H24ClFN6O/c1-13-10-14(2)29(28-13)20-12-19(26-15(3)27-20)24-8-9-25-21(30)7-5-16-4-6-18(23)17(22)11-16/h4,6,10-12H,5,7-9H2,1-3H3,(H,25,30)(H,24,26,27)
InChIKeyVGCQPNFSPHAVCB-UHFFFAOYSA-N
MW430.92 g/mol
LogP3.54
Rot. Bonds8

About 3-(3-chloro-4-fluorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide

3-(3-chloro-4-fluorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide (PubChem CID 122290240) has the molecular formula C21H24ClFN6O and a molecular weight of 430.92 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide
PubChem CID122290240
Molecular FormulaC21H24ClFN6O
Molecular Weight430.92 g/mol
Exact Mass430.17
IUPAC Name3-(3-chloro-4-fluorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide
SMILESCc1cc(C)n(-c2cc(NCCNC(=O)CCc3ccc(F)c(Cl)c3)nc(C)n2)n1
InChIInChI=1S/C21H24ClFN6O/c1-13-10-14(2)29(28-13)20-12-19(26-15(3)27-20)24-8-9-25-21(30)7-5-16-4-6-18(23)17(22)11-16/h4,6,10-12H,5,7-9H2,1-3H3,(H,25,30)(H,24,26,27)
InChIKeyVGCQPNFSPHAVCB-UHFFFAOYSA-N
XLogP3.54
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 53.54
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-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 122294239
2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide
CID 70703873
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-4-ethylbenzamide
CID 121072362
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea
CID 121072684
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-1,2-oxazole-5-carboxamide
CID 122290089
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(4-fluorophenyl)urea
CID 121072735
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2-(2-methylphenoxy)acetamide
CID 122290113
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3,5-dimethylbenzamide
CID 121074472
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 122290203
1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072680
3-(3-chloro-4-fluorophenyl)-N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]propanamide
CID 122320904
1-(3,5-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072691

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide (CID 122290240) is 3-(3-chloro-4-fluorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide is Cc1cc(C)n(-c2cc(NCCNC(=O)CCc3ccc(F)c(Cl)c3)nc(C)n2)n1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide?
The InChIKey is VGCQPNFSPHAVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6O/c1-13-10-14(2)29(28-13)20-12-19(26-15(3)27-20)24-8-9-25-21(30)7-5-16-4-6-18(23)17(22)11-16/h4,6,10-12H,5,7-9H2,1-3H3,(H,25,30)(H,24,26,27).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide?
3-(3-chloro-4-fluorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide has a molecular weight of 430.92 g/mol, XLogP of 3.54, 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-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide is sourced from PubChem (CID 122290240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).