1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one

C30H33ClFN5O2 — CID 166167475

IUPAC1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCc1cc(-c2ccc(-n3ccn(C)c3=O)c(Cl)c2)c(O)c(-c2cc(F)cc(N3CCN(C(C)(C)C)CC3)c2)n1
InChIInChI=1S/C30H33ClFN5O2/c1-19-14-24(20-6-7-26(25(31)17-20)37-13-8-34(5)29(37)39)28(38)27(33-19)21-15-22(32)18-23(16-21)35-9-11-36(12-10-35)30(2,3)4/h6-8,13-18,38H,9-12H2,1-5H3
InChIKeyGARSBXQSLQNJKK-UHFFFAOYSA-N
MW550.08 g/mol
LogP5.63
Rot. Bonds4

About 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one

1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one (PubChem CID 166167475) has the molecular formula C30H33ClFN5O2 and a molecular weight of 550.08 g/mol. Its IUPAC name is 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one
PubChem CID166167475
Molecular FormulaC30H33ClFN5O2
Molecular Weight550.08 g/mol
Exact Mass549.23
IUPAC Name1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCc1cc(-c2ccc(-n3ccn(C)c3=O)c(Cl)c2)c(O)c(-c2cc(F)cc(N3CCN(C(C)(C)C)CC3)c2)n1
InChIInChI=1S/C30H33ClFN5O2/c1-19-14-24(20-6-7-26(25(31)17-20)37-13-8-34(5)29(37)39)28(38)27(33-19)21-15-22(32)18-23(16-21)35-9-11-36(12-10-35)30(2,3)4/h6-8,13-18,38H,9-12H2,1-5H3
InChIKeyGARSBXQSLQNJKK-UHFFFAOYSA-N
XLogP5.63
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.08
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one (CID 166167475) is 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one is Cc1cc(-c2ccc(-n3ccn(C)c3=O)c(Cl)c2)c(O)c(-c2cc(F)cc(N3CCN(C(C)(C)C)CC3)c2)n1.
What is the InChIKey of 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The InChIKey is GARSBXQSLQNJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5O2/c1-19-14-24(20-6-7-26(25(31)17-20)37-13-8-34(5)29(37)39)28(38)27(33-19)21-15-22(32)18-23(16-21)35-9-11-36(12-10-35)30(2,3)4/h6-8,13-18,38H,9-12H2,1-5H3.
What are the key properties of 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one?
1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one has a molecular weight of 550.08 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166167475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).