4-[[5-[[4-[5-(3-chlorophenyl)-3-cyclohexyl-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid

C33H39ClN6O3 — CID 58834932

IUPAC4-[[5-[[4-[5-(3-chlorophenyl)-3-cyclohexyl-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)ncc1CN1CCC(N2C(=O)N(C3CCCCC3)CC2c2cccc(Cl)c2)CC1
InChIInChI=1S/C33H39ClN6O3/c1-22-25(19-35-32(36-22)37-27-12-10-23(11-13-27)31(41)42)20-38-16-14-29(15-17-38)40-30(24-6-5-7-26(34)18-24)21-39(33(40)43)28-8-3-2-4-9-28/h5-7,10-13,18-19,28-30H,2-4,8-9,14-17,20-21H2,1H3,(H,41,42)(H,35,36,37)
InChIKeyJDJWVCPMIABUJZ-UHFFFAOYSA-N
MW603.17 g/mol
LogP6.66
Rot. Bonds8

About 4-[[5-[[4-[5-(3-chlorophenyl)-3-cyclohexyl-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid

4-[[5-[[4-[5-(3-chlorophenyl)-3-cyclohexyl-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid (PubChem CID 58834932) has the molecular formula C33H39ClN6O3 and a molecular weight of 603.17 g/mol. Its IUPAC name is 4-[[5-[[4-[5-(3-chlorophenyl)-3-cyclohexyl-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[[4-[5-(3-chlorophenyl)-3-cyclohexyl-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid
PubChem CID58834932
Molecular FormulaC33H39ClN6O3
Molecular Weight603.17 g/mol
Exact Mass602.28
IUPAC Name4-[[5-[[4-[5-(3-chlorophenyl)-3-cyclohexyl-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)ncc1CN1CCC(N2C(=O)N(C3CCCCC3)CC2c2cccc(Cl)c2)CC1
InChIInChI=1S/C33H39ClN6O3/c1-22-25(19-35-32(36-22)37-27-12-10-23(11-13-27)31(41)42)20-38-16-14-29(15-17-38)40-30(24-6-5-7-26(34)18-24)21-39(33(40)43)28-8-3-2-4-9-28/h5-7,10-13,18-19,28-30H,2-4,8-9,14-17,20-21H2,1H3,(H,41,42)(H,35,36,37)
InChIKeyJDJWVCPMIABUJZ-UHFFFAOYSA-N
XLogP6.66
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.17
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[[4-[5-(3-chlorophenyl)-3-cyclohexyl-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-[5-(3-chlorophenyl)-3-cyclohexyl-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-[[4-[5-(3-chlorophenyl)-3-cyclohexyl-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid (CID 58834932) is 4-[[5-[[4-[5-(3-chlorophenyl)-3-cyclohexyl-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-(3-chlorophenyl)-3-cyclohexyl-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-[[4-[5-(3-chlorophenyl)-3-cyclohexyl-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid is Cc1nc(Nc2ccc(C(=O)O)cc2)ncc1CN1CCC(N2C(=O)N(C3CCCCC3)CC2c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[[5-[[4-[5-(3-chlorophenyl)-3-cyclohexyl-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid?
The InChIKey is JDJWVCPMIABUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN6O3/c1-22-25(19-35-32(36-22)37-27-12-10-23(11-13-27)31(41)42)20-38-16-14-29(15-17-38)40-30(24-6-5-7-26(34)18-24)21-39(33(40)43)28-8-3-2-4-9-28/h5-7,10-13,18-19,28-30H,2-4,8-9,14-17,20-21H2,1H3,(H,41,42)(H,35,36,37).
What are the key properties of 4-[[5-[[4-[5-(3-chlorophenyl)-3-cyclohexyl-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid?
4-[[5-[[4-[5-(3-chlorophenyl)-3-cyclohexyl-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid has a molecular weight of 603.17 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-[5-(3-chlorophenyl)-3-cyclohexyl-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 58834932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).