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

C33H40N6O3 — CID 69494583

IUPAC4-[[5-[[4-(3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)ncc1CN1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccccc2)CC1
InChIInChI=1S/C33H40N6O3/c1-23-26(20-34-32(35-23)36-27-14-12-25(13-15-27)31(40)41)21-37-18-16-29(17-19-37)39-30(24-8-4-2-5-9-24)22-38(33(39)42)28-10-6-3-7-11-28/h2,4-5,8-9,12-15,20,28-30H,3,6-7,10-11,16-19,21-22H2,1H3,(H,40,41)(H,34,35,36)
InChIKeyINNSKOFSRSWGBG-UHFFFAOYSA-N
MW568.72 g/mol
LogP6.00
Rot. Bonds8

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

4-[[5-[[4-(3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid (PubChem CID 69494583) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is 4-[[5-[[4-(3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[[4-(3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid
PubChem CID69494583
Molecular FormulaC33H40N6O3
Molecular Weight568.72 g/mol
Exact Mass568.32
IUPAC Name4-[[5-[[4-(3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)ncc1CN1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccccc2)CC1
InChIInChI=1S/C33H40N6O3/c1-23-26(20-34-32(35-23)36-27-14-12-25(13-15-27)31(40)41)21-37-18-16-29(17-19-37)39-30(24-8-4-2-5-9-24)22-38(33(39)42)28-10-6-3-7-11-28/h2,4-5,8-9,12-15,20,28-30H,3,6-7,10-11,16-19,21-22H2,1H3,(H,40,41)(H,34,35,36)
InChIKeyINNSKOFSRSWGBG-UHFFFAOYSA-N
XLogP6.00
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

methyl 4-[[4-(3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]benzoate
CID 69177833
4-[[5-[[4-[(5R)-5-(2-bicyclo[5.1.0]octa-2,5-dienyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]-N-propan-2-ylbenzamide;molecular hydrogen
CID 143414054
4-[4-[[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]phenoxy]-N-methylbenzamide
CID 73346388
4-[3-methyl-4-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]phenoxy]benzoic acid
CID 58835085
3-fluoro-4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
CID 69494049
1-cyclohexyl-3-[1-(imidazo[1,2-a]pyridin-6-ylmethyl)piperidin-4-yl]-4-phenylimidazolidin-2-one
CID 69494420
4-[[5-[[4-[(5R)-5-(3-chlorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]oxy]benzoic acid
CID 58834906
N-[(3R)-3-[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 72713860
4-[5-[[4-(3-cyclopentyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]oxybenzoic acid
CID 69494238
2-[4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]sulfanylacetic acid
CID 69493189
4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-thiophen-3-ylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
CID 58835153
4-[[6-ethyl-5-[[4-(3-methoxycarbonyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
CID 69493521

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-[[4-(3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid (CID 69494583) is 4-[[5-[[4-(3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-[[4-(3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-[[4-(3-cyclohexyl-2-oxo-5-phenylimidazolidin-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)CC2c2ccccc2)CC1.
What is the InChIKey of 4-[[5-[[4-(3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid?
The InChIKey is INNSKOFSRSWGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3/c1-23-26(20-34-32(35-23)36-27-14-12-25(13-15-27)31(40)41)21-37-18-16-29(17-19-37)39-30(24-8-4-2-5-9-24)22-38(33(39)42)28-10-6-3-7-11-28/h2,4-5,8-9,12-15,20,28-30H,3,6-7,10-11,16-19,21-22H2,1H3,(H,40,41)(H,34,35,36).
What are the key properties of 4-[[5-[[4-(3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid?
4-[[5-[[4-(3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid has a molecular weight of 568.72 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 69494583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).