1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone

C16H16ClF2N5O — CID 166477852

IUPAC1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(Cl)ncc3F)cc2F)CC1
InChIInChI=1S/C16H16ClF2N5O/c1-10(25)23-4-6-24(7-5-23)14-3-2-11(8-12(14)18)21-15-13(19)9-20-16(17)22-15/h2-3,8-9H,4-7H2,1H3,(H,20,21,22)
InChIKeyHLAZTLSUNJMFNB-UHFFFAOYSA-N
MW367.79 g/mol
LogP2.82
Rot. Bonds3

About 1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone

1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone (PubChem CID 166477852) has the molecular formula C16H16ClF2N5O and a molecular weight of 367.79 g/mol. Its IUPAC name is 1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone
PubChem CID166477852
Molecular FormulaC16H16ClF2N5O
Molecular Weight367.79 g/mol
Exact Mass367.10
IUPAC Name1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(Cl)ncc3F)cc2F)CC1
InChIInChI=1S/C16H16ClF2N5O/c1-10(25)23-4-6-24(7-5-23)14-3-2-11(8-12(14)18)21-15-13(19)9-20-16(17)22-15/h2-3,8-9H,4-7H2,1H3,(H,20,21,22)
InChIKeyHLAZTLSUNJMFNB-UHFFFAOYSA-N
XLogP2.82
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide
CID 166477812
2-chloro-5-fluoro-N-(3-fluoro-4-methylphenyl)pyrimidin-4-amine
CID 79080415
1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11396903
4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214027
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid
CID 22061034
N-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-2,3-dihydroindazol-6-amine
CID 87335669
1-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 71307673
1-[4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-2-methylphenyl]piperazin-1-yl]ethanone
CID 68686334
2-chloro-5-fluoro-N-naphthalen-2-ylpyrimidin-4-amine
CID 79081850
N,2-bis(2-chloro-5-fluoropyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine
CID 22060957
N-(4-bromo-3-chlorophenyl)-2-chloro-5-fluoropyrimidin-4-amine
CID 107614995

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone (CID 166477852) is 1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nc(Cl)ncc3F)cc2F)CC1.
What is the InChIKey of 1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone?
The InChIKey is HLAZTLSUNJMFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N5O/c1-10(25)23-4-6-24(7-5-23)14-3-2-11(8-12(14)18)21-15-13(19)9-20-16(17)22-15/h2-3,8-9H,4-7H2,1H3,(H,20,21,22).
What are the key properties of 1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone has a molecular weight of 367.79 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 166477852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).