[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

C20H21Cl2N5O3 — CID 33447552

About [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 33447552) has the molecular formula C20H21Cl2N5O3 and a molecular weight of 450.33 g/mol. Its IUPAC name is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

• Compound Name: [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
• PubChem CID: 33447552
• Molecular Formula: C20H21Cl2N5O3
• Molecular Weight: 450.33 g/mol
• Exact Mass: 449.10
• IUPAC Name: [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
• SMILES: Cc1cc2nc(C)c(CCC(=O)OCC(=O)Nc3ncc(Cl)c(C)c3Cl)c(C)n2n1
• InChI: InChI=1S/C20H21Cl2N5O3/c1-10-7-16-24-12(3)14(13(4)27(16)26-10)5-6-18(29)30-9-17(28)25-20-19(22)11(2)15(21)8-23-20/h7-8H,5-6,9H2,1-4H3,(H,23,25,28)
• InChIKey: RRPRIIDDYOKOLC-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.33
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?

The IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 33447552) is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

What is the SMILES notation for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?

The canonical SMILES for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1cc2nc(C)c(CCC(=O)OCC(=O)Nc3ncc(Cl)c(C)c3Cl)c(C)n2n1.

What is the InChIKey of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?

The InChIKey is RRPRIIDDYOKOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O3/c1-10-7-16-24-12(3)14(13(4)27(16)26-10)5-6-18(29)30-9-17(28)25-20-19(22)11(2)15(21)8-23-20/h7-8H,5-6,9H2,1-4H3,(H,23,25,28).

What are the key properties of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?

[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 450.33 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 33447552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).