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

C32H37ClN6O4 — CID 58834946

IUPAC4-[[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
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)ncc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(Cl)c2)CC1
InChIInChI=1S/C32H37ClN6O4/c1-21-24(18-34-31(35-21)36-26-7-5-22(6-8-26)30(40)41)19-37-13-9-28(10-14-37)39-29(23-3-2-4-25(33)17-23)20-38(32(39)42)27-11-15-43-16-12-27/h2-8,17-18,27-29H,9-16,19-20H2,1H3,(H,40,41)(H,34,35,36)/t29-/m0/s1
InChIKeyCDDUGYMASQDEKR-LJAQVGFWSA-N
MW605.14 g/mol
LogP5.50
Rot. Bonds8

About 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

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 (PubChem CID 58834946) has the molecular formula C32H37ClN6O4 and a molecular weight of 605.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID58834946
Molecular FormulaC32H37ClN6O4
Molecular Weight605.14 g/mol
Exact Mass604.26
IUPAC Name4-[[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
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)ncc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(Cl)c2)CC1
InChIInChI=1S/C32H37ClN6O4/c1-21-24(18-34-31(35-21)36-26-7-5-22(6-8-26)30(40)41)19-37-13-9-28(10-14-37)39-29(23-3-2-4-25(33)17-23)20-38(32(39)42)27-11-15-43-16-12-27/h2-8,17-18,27-29H,9-16,19-20H2,1H3,(H,40,41)(H,34,35,36)/t29-/m0/s1
InChIKeyCDDUGYMASQDEKR-LJAQVGFWSA-N
XLogP5.50
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.14
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(Nc2ccc(C(=O)O)cc2)ncc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(Cl)c2)CC1.
What is the InChIKey of 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?
The InChIKey is CDDUGYMASQDEKR-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H37ClN6O4/c1-21-24(18-34-31(35-21)36-26-7-5-22(6-8-26)30(40)41)19-37-13-9-28(10-14-37)39-29(23-3-2-4-25(33)17-23)20-38(32(39)42)27-11-15-43-16-12-27/h2-8,17-18,27-29H,9-16,19-20H2,1H3,(H,40,41)(H,34,35,36)/t29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 605.14 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58834946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).