1-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

C30H33ClFN5O3 — CID 166167095

IUPAC1-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCOc1ncc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)cc1N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C30H33ClFN5O3/c1-30(2,3)36-11-9-35(10-12-36)26-15-20(18-33-28(26)40-5)23-17-21(32)16-22(27(23)38)19-6-7-25(24(31)14-19)37-13-8-34(4)29(37)39/h6-8,13-18,38H,9-12H2,1-5H3
InChIKeyBPGDMNMQPOTZCY-UHFFFAOYSA-N
MW566.08 g/mol
LogP5.33
Rot. Bonds5

About 1-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

1-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (PubChem CID 166167095) has the molecular formula C30H33ClFN5O3 and a molecular weight of 566.08 g/mol. Its IUPAC name is 1-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
PubChem CID166167095
Molecular FormulaC30H33ClFN5O3
Molecular Weight566.08 g/mol
Exact Mass565.23
IUPAC Name1-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCOc1ncc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)cc1N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C30H33ClFN5O3/c1-30(2,3)36-11-9-35(10-12-36)26-15-20(18-33-28(26)40-5)23-17-21(32)16-22(27(23)38)19-6-7-25(24(31)14-19)37-13-8-34(4)29(37)39/h6-8,13-18,38H,9-12H2,1-5H3
InChIKeyBPGDMNMQPOTZCY-UHFFFAOYSA-N
XLogP5.33
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.08
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-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-[3-[5-(4-tert-butylpiperazin-1-yl)-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (CID 166167095) is 1-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is COc1ncc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)cc1N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The InChIKey is BPGDMNMQPOTZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5O3/c1-30(2,3)36-11-9-35(10-12-36)26-15-20(18-33-28(26)40-5)23-17-21(32)16-22(27(23)38)19-6-7-25(24(31)14-19)37-13-8-34(4)29(37)39/h6-8,13-18,38H,9-12H2,1-5H3.
What are the key properties of 1-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
1-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one has a molecular weight of 566.08 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166167095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).