4-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-2-ethyl-2-methylbutanoic acid

C29H40Cl3N5O2 — CID 169233798

About 4-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-2-ethyl-2-methylbutanoic acid

4-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-2-ethyl-2-methylbutanoic acid (PubChem CID 169233798) has the molecular formula C29H40Cl3N5O2 and a molecular weight of 597.03 g/mol. Its IUPAC name is 4-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-2-ethyl-2-methylbutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-2-ethyl-2-methylbutanoic acid
• PubChem CID: 169233798
• Molecular Formula: C29H40Cl3N5O2
• Molecular Weight: 597.03 g/mol
• Exact Mass: 595.22
• IUPAC Name: 4-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-2-ethyl-2-methylbutanoic acid
• SMILES: CCC(C)(CCN1CCCC(C2CCN(c3nc(C)c(Cl)c(NC(C)c4ccc(Cl)cc4Cl)n3)C2)C1)C(=O)O
• InChI: InChI=1S/C29H40Cl3N5O2/c1-5-29(4,27(38)39)11-14-36-12-6-7-20(16-36)21-10-13-37(17-21)28-34-19(3)25(32)26(35-28)33-18(2)23-9-8-22(30)15-24(23)31/h8-9,15,18,20-21H,5-7,10-14,16-17H2,1-4H3,(H,38,39)(H,33,34,35)
• InChIKey: GTRDSXLXZXMPJO-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.03
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-2-ethyl-2-methylbutanoic acid?

The IUPAC name of 4-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-2-ethyl-2-methylbutanoic acid (CID 169233798) is 4-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-2-ethyl-2-methylbutanoic acid.

What is the SMILES notation for 4-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-2-ethyl-2-methylbutanoic acid?

The canonical SMILES for 4-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-2-ethyl-2-methylbutanoic acid is CCC(C)(CCN1CCCC(C2CCN(c3nc(C)c(Cl)c(NC(C)c4ccc(Cl)cc4Cl)n3)C2)C1)C(=O)O.

What is the InChIKey of 4-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-2-ethyl-2-methylbutanoic acid?

The InChIKey is GTRDSXLXZXMPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40Cl3N5O2/c1-5-29(4,27(38)39)11-14-36-12-6-7-20(16-36)21-10-13-37(17-21)28-34-19(3)25(32)26(35-28)33-18(2)23-9-8-22(30)15-24(23)31/h8-9,15,18,20-21H,5-7,10-14,16-17H2,1-4H3,(H,38,39)(H,33,34,35).

What are the key properties of 4-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-2-ethyl-2-methylbutanoic acid?

4-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-2-ethyl-2-methylbutanoic acid has a molecular weight of 597.03 g/mol, XLogP of 7.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-2-ethyl-2-methylbutanoic acid is sourced from PubChem (CID 169233798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).