(2R)-2-[2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid

C23H27Cl3N6O3 — CID 170310028

About (2R)-2-[2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid

(2R)-2-[2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid (PubChem CID 170310028) has the molecular formula C23H27Cl3N6O3 and a molecular weight of 541.87 g/mol. Its IUPAC name is (2R)-2-[2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 170310028
• Molecular Formula: C23H27Cl3N6O3
• Molecular Weight: 541.87 g/mol
• Exact Mass: 540.12
• IUPAC Name: (2R)-2-[2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid
• SMILES: C[C@@H](Nc1nc(N2CCN(C(=O)C[C@H]3CCCN3C(=O)O)CC2)ncc1Cl)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H27Cl3N6O3/c1-14(17-5-4-15(24)11-18(17)25)28-21-19(26)13-27-22(29-21)31-9-7-30(8-10-31)20(33)12-16-3-2-6-32(16)23(34)35/h4-5,11,13-14,16H,2-3,6-10,12H2,1H3,(H,34,35)(H,27,28,29)/t14-,16-/m1/s1
• InChIKey: GTJANWBYJKIKNE-GDBMZVCRSA-N
• XLogP: 4.79
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.87
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2R)-2-[2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid (CID 170310028) is (2R)-2-[2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2R)-2-[2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2R)-2-[2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid is C[C@@H](Nc1nc(N2CCN(C(=O)C[C@H]3CCCN3C(=O)O)CC2)ncc1Cl)c1ccc(Cl)cc1Cl.

What is the InChIKey of (2R)-2-[2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid?

The InChIKey is GTJANWBYJKIKNE-GDBMZVCRSA-N. The full InChI is InChI=1S/C23H27Cl3N6O3/c1-14(17-5-4-15(24)11-18(17)25)28-21-19(26)13-27-22(29-21)31-9-7-30(8-10-31)20(33)12-16-3-2-6-32(16)23(34)35/h4-5,11,13-14,16H,2-3,6-10,12H2,1H3,(H,34,35)(H,27,28,29)/t14-,16-/m1/s1.

What are the key properties of (2R)-2-[2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid?

(2R)-2-[2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 541.87 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170310028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).