2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide

C24H23BrClFN4O — CID 172591552

IUPAC2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESO=C(CBr)NC1CCC(Nc2ncc(Cl)c(-c3cccc(-c4ccc(F)cc4)c3)n2)CC1
InChIInChI=1S/C24H23BrClFN4O/c25-13-22(32)29-19-8-10-20(11-9-19)30-24-28-14-21(26)23(31-24)17-3-1-2-16(12-17)15-4-6-18(27)7-5-15/h1-7,12,14,19-20H,8-11,13H2,(H,29,32)(H,28,30,31)
InChIKeyNARHWZYIUCOIPW-UHFFFAOYSA-N
MW517.83 g/mol
LogP5.84
Rot. Bonds6

About 2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide

2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 172591552) has the molecular formula C24H23BrClFN4O and a molecular weight of 517.83 g/mol. Its IUPAC name is 2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
PubChem CID172591552
Molecular FormulaC24H23BrClFN4O
Molecular Weight517.83 g/mol
Exact Mass516.07
IUPAC Name2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESO=C(CBr)NC1CCC(Nc2ncc(Cl)c(-c3cccc(-c4ccc(F)cc4)c3)n2)CC1
InChIInChI=1S/C24H23BrClFN4O/c25-13-22(32)29-19-8-10-20(11-9-19)30-24-28-14-21(26)23(31-24)17-3-1-2-16(12-17)15-4-6-18(27)7-5-15/h1-7,12,14,19-20H,8-11,13H2,(H,29,32)(H,28,30,31)
InChIKeyNARHWZYIUCOIPW-UHFFFAOYSA-N
XLogP5.84
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.83
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of 2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide (CID 172591552) is 2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide is O=C(CBr)NC1CCC(Nc2ncc(Cl)c(-c3cccc(-c4ccc(F)cc4)c3)n2)CC1.
What is the InChIKey of 2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is NARHWZYIUCOIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClFN4O/c25-13-22(32)29-19-8-10-20(11-9-19)30-24-28-14-21(26)23(31-24)17-3-1-2-16(12-17)15-4-6-18(27)7-5-15/h1-7,12,14,19-20H,8-11,13H2,(H,29,32)(H,28,30,31).
What are the key properties of 2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 517.83 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 172591552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).