4-[[5-[[4-[5-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid

C33H41FN6O4 — CID 143414025

IUPAC4-[[5-[[4-[5-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid
SMILESC=C/C(=C\C(F)=C/C)C1CN(C2CCOCC2)C(=O)N1C1CCN(Cc2cnc(Nc3ccc(C(=O)O)cc3)nc2C)CC1
InChIInChI=1S/C33H41FN6O4/c1-4-23(18-26(34)5-2)30-21-39(28-12-16-44-17-13-28)33(43)40(30)29-10-14-38(15-11-29)20-25-19-35-32(36-22(25)3)37-27-8-6-24(7-9-27)31(41)42/h4-9,18-19,28-30H,1,10-17,20-21H2,2-3H3,(H,41,42)(H,35,36,37)/b23-18+,26-5+
InChIKeyXYFOLFWNGZPSBU-LXYPLPBASA-N
MW604.73 g/mol
LogP5.46
Rot. Bonds10

About 4-[[5-[[4-[5-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid

4-[[5-[[4-[5-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid (PubChem CID 143414025) has the molecular formula C33H41FN6O4 and a molecular weight of 604.73 g/mol. Its IUPAC name is 4-[[5-[[4-[5-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[[4-[5-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid
PubChem CID143414025
Molecular FormulaC33H41FN6O4
Molecular Weight604.73 g/mol
Exact Mass604.32
IUPAC Name4-[[5-[[4-[5-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid
SMILESC=C/C(=C\C(F)=C/C)C1CN(C2CCOCC2)C(=O)N1C1CCN(Cc2cnc(Nc3ccc(C(=O)O)cc3)nc2C)CC1
InChIInChI=1S/C33H41FN6O4/c1-4-23(18-26(34)5-2)30-21-39(28-12-16-44-17-13-28)33(43)40(30)29-10-14-38(15-11-29)20-25-19-35-32(36-22(25)3)37-27-8-6-24(7-9-27)31(41)42/h4-9,18-19,28-30H,1,10-17,20-21H2,2-3H3,(H,41,42)(H,35,36,37)/b23-18+,26-5+
InChIKeyXYFOLFWNGZPSBU-LXYPLPBASA-N
XLogP5.46
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[5-[[4-[5-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[5-[[4-[(5R)-5-(3-chlorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid
CID 58834946
Ethyl 4-({[4-(2-pyridinyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 1296067
4-(5-Allyl-6-methyl-2-(pyrazin-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581119
Methyl 3-[1-cyclohexyl-3-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxoimidazolidin-4-yl]benzoate
CID 72711050
Ethyl 4-[[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoate
CID 137644584
4-[4-[5-[3-[[(2-Aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid;dihydrochloride
CID 137651583
4-[[4-[Cyclohexyl(methyl)amino]pyrimidin-2-yl]amino]benzoic acid
CID 156018810
2-(1-(4-Phenylpyrimidin-2-yl)piperazine-4-carboxamido)benzoic acid
CID 16048992
4-[(8-oxo-9-phenyl-7H-purin-2-yl)amino]benzoic acid
CID 44448430
4-[8-[[4-(4-Fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66764686
US9315491, Mtr-0351
CID 67295405
Ethyl 4-[4-methyl-2-(pyrrolidin-1-YL)pyrimidine-5-amido]benzoate
CID 16028183

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-[5-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-[[4-[5-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid (CID 143414025) is 4-[[5-[[4-[5-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-[[4-[5-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-[[4-[5-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid is C=C/C(=C\C(F)=C/C)C1CN(C2CCOCC2)C(=O)N1C1CCN(Cc2cnc(Nc3ccc(C(=O)O)cc3)nc2C)CC1.
What is the InChIKey of 4-[[5-[[4-[5-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid?
The InChIKey is XYFOLFWNGZPSBU-LXYPLPBASA-N. The full InChI is InChI=1S/C33H41FN6O4/c1-4-23(18-26(34)5-2)30-21-39(28-12-16-44-17-13-28)33(43)40(30)29-10-14-38(15-11-29)20-25-19-35-32(36-22(25)3)37-27-8-6-24(7-9-27)31(41)42/h4-9,18-19,28-30H,1,10-17,20-21H2,2-3H3,(H,41,42)(H,35,36,37)/b23-18+,26-5+.
What are the key properties of 4-[[5-[[4-[5-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid?
4-[[5-[[4-[5-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid has a molecular weight of 604.73 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-[5-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 143414025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).