4-[5-[[6-(3,5-dichlorophenyl)-4-[[7-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid

C27H30Cl2N6O5 — CID 146241845

About 4-[5-[[6-(3,5-dichlorophenyl)-4-[[7-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid

4-[5-[[6-(3,5-dichlorophenyl)-4-[[7-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 146241845) has the molecular formula C27H30Cl2N6O5 and a molecular weight of 589.48 g/mol. Its IUPAC name is 4-[5-[[6-(3,5-dichlorophenyl)-4-[[7-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[[6-(3,5-dichlorophenyl)-4-[[7-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid
• PubChem CID: 146241845
• Molecular Formula: C27H30Cl2N6O5
• Molecular Weight: 589.48 g/mol
• Exact Mass: 588.17
• IUPAC Name: 4-[5-[[6-(3,5-dichlorophenyl)-4-[[7-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(c2ncc(Oc3cc(CN4CCOC(CO)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C27H30Cl2N6O5/c28-20-11-19(12-21(29)13-20)24-9-18(16-33-2-1-22(17-36)39-8-7-33)10-25(32-24)40-23-14-30-26(31-15-23)34-3-5-35(6-4-34)27(37)38/h9-15,22,36H,1-8,16-17H2,(H,37,38)
• InChIKey: GRYWTIDNRXETSJ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 124.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.48
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[6-(3,5-dichlorophenyl)-4-[[7-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[5-[[6-(3,5-dichlorophenyl)-4-[[7-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 146241845) is 4-[5-[[6-(3,5-dichlorophenyl)-4-[[7-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[5-[[6-(3,5-dichlorophenyl)-4-[[7-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[5-[[6-(3,5-dichlorophenyl)-4-[[7-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ncc(Oc3cc(CN4CCOC(CO)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.

What is the InChIKey of 4-[5-[[6-(3,5-dichlorophenyl)-4-[[7-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid?

The InChIKey is GRYWTIDNRXETSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N6O5/c28-20-11-19(12-21(29)13-20)24-9-18(16-33-2-1-22(17-36)39-8-7-33)10-25(32-24)40-23-14-30-26(31-15-23)34-3-5-35(6-4-34)27(37)38/h9-15,22,36H,1-8,16-17H2,(H,37,38).

What are the key properties of 4-[5-[[6-(3,5-dichlorophenyl)-4-[[7-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid?

4-[5-[[6-(3,5-dichlorophenyl)-4-[[7-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 589.48 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[6-(3,5-dichlorophenyl)-4-[[7-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146241845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).