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

C30H33ClFN5O2 — CID 166167472

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

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

1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-4-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one (PubChem CID 166167472) 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)-4-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)-4-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one
PubChem CID166167472
Molecular FormulaC30H33ClFN5O2
Molecular Weight550.08 g/mol
Exact Mass549.23
IUPAC Name1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-4-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(-c2ccc(F)c(N3CCN(C(C)(C)C)CC3)c2)n1
InChIInChI=1S/C30H33ClFN5O2/c1-19-16-22(20-7-9-25(23(31)17-20)37-15-10-34(5)29(37)39)28(38)27(33-19)21-6-8-24(32)26(18-21)35-11-13-36(14-12-35)30(2,3)4/h6-10,15-18,38H,11-14H2,1-5H3
InChIKeyXGFVMKWMYVMRJN-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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-4-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)-4-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one (CID 166167472) is 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-4-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)-4-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)-4-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(-c2ccc(F)c(N3CCN(C(C)(C)C)CC3)c2)n1.
What is the InChIKey of 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-4-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The InChIKey is XGFVMKWMYVMRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5O2/c1-19-16-22(20-7-9-25(23(31)17-20)37-15-10-34(5)29(37)39)28(38)27(33-19)21-6-8-24(32)26(18-21)35-11-13-36(14-12-35)30(2,3)4/h6-10,15-18,38H,11-14H2,1-5H3.
What are the key properties of 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-4-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one?
1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)-4-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)-4-fluorophenyl]-3-hydroxy-6-methyl-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166167472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).