3-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

C26H32Cl3N5O2 — CID 169233804

About 3-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

3-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 169233804) has the molecular formula C26H32Cl3N5O2 and a molecular weight of 552.93 g/mol. Its IUPAC name is 3-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 169233804
• Molecular Formula: C26H32Cl3N5O2
• Molecular Weight: 552.93 g/mol
• Exact Mass: 551.16
• IUPAC Name: 3-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• SMILES: CC(Nc1nc(N2CCC(C3CCN(C4CC(C)(C(=O)O)C4)C3)C2)ncc1Cl)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H32Cl3N5O2/c1-15(20-4-3-18(27)9-21(20)28)31-23-22(29)12-30-25(32-23)34-8-6-17(14-34)16-5-7-33(13-16)19-10-26(2,11-19)24(35)36/h3-4,9,12,15-17,19H,5-8,10-11,13-14H2,1-2H3,(H,35,36)(H,30,31,32)
• InChIKey: MWVQFJKYAVWFIS-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.93
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 169233804) is 3-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is CC(Nc1nc(N2CCC(C3CCN(C4CC(C)(C(=O)O)C4)C3)C2)ncc1Cl)c1ccc(Cl)cc1Cl.

What is the InChIKey of 3-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The InChIKey is MWVQFJKYAVWFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl3N5O2/c1-15(20-4-3-18(27)9-21(20)28)31-23-22(29)12-30-25(32-23)34-8-6-17(14-34)16-5-7-33(13-16)19-10-26(2,11-19)24(35)36/h3-4,9,12,15-17,19H,5-8,10-11,13-14H2,1-2H3,(H,35,36)(H,30,31,32).

What are the key properties of 3-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

3-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 552.93 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 169233804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).