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

C29H31ClFN5O2 — CID 166165574

IUPAC1-[4-[3-[2-(4-tert-butylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCN(C(C)(C)C)CC5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C29H31ClFN5O2/c1-29(2,3)35-12-10-34(11-13-35)26-16-20(7-8-32-26)23-18-21(31)17-22(27(23)37)19-5-6-25(24(30)15-19)36-14-9-33(4)28(36)38/h5-9,14-18,37H,10-13H2,1-4H3
InChIKeyOSVRZUSTMXLVQT-UHFFFAOYSA-N
MW536.05 g/mol
LogP5.32
Rot. Bonds4

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

1-[4-[3-[2-(4-tert-butylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (PubChem CID 166165574) has the molecular formula C29H31ClFN5O2 and a molecular weight of 536.05 g/mol. Its IUPAC name is 1-[4-[3-[2-(4-tert-butylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[4-[3-[2-(4-tert-butylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
PubChem CID166165574
Molecular FormulaC29H31ClFN5O2
Molecular Weight536.05 g/mol
Exact Mass535.22
IUPAC Name1-[4-[3-[2-(4-tert-butylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCN(C(C)(C)C)CC5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C29H31ClFN5O2/c1-29(2,3)35-12-10-34(11-13-35)26-16-20(7-8-32-26)23-18-21(31)17-22(27(23)37)19-5-6-25(24(30)15-19)36-14-9-33(4)28(36)38/h5-9,14-18,37H,10-13H2,1-4H3
InChIKeyOSVRZUSTMXLVQT-UHFFFAOYSA-N
XLogP5.32
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.05
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[3-[2-(4-tert-butylpiperazin-1-yl)-4-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-[2-(4-tert-butylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[4-[3-[2-(4-tert-butylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (CID 166165574) is 1-[4-[3-[2-(4-tert-butylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[4-[3-[2-(4-tert-butylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[4-[3-[2-(4-tert-butylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCN(C(C)(C)C)CC5)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[4-[3-[2-(4-tert-butylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The InChIKey is OSVRZUSTMXLVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O2/c1-29(2,3)35-12-10-34(11-13-35)26-16-20(7-8-32-26)23-18-21(31)17-22(27(23)37)19-5-6-25(24(30)15-19)36-14-9-33(4)28(36)38/h5-9,14-18,37H,10-13H2,1-4H3.
What are the key properties of 1-[4-[3-[2-(4-tert-butylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
1-[4-[3-[2-(4-tert-butylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one has a molecular weight of 536.05 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-(4-tert-butylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).