2,6-dichloro-N-[2-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]benzamide

C22H22Cl2N6O — CID 68673205

About 2,6-dichloro-N-[2-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]benzamide

2,6-dichloro-N-[2-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]benzamide (PubChem CID 68673205) has the molecular formula C22H22Cl2N6O and a molecular weight of 457.37 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[2-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]benzamide
• PubChem CID: 68673205
• Molecular Formula: C22H22Cl2N6O
• Molecular Weight: 457.37 g/mol
• Exact Mass: 456.12
• IUPAC Name: 2,6-dichloro-N-[2-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]benzamide
• SMILES: CCc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N2CCCC2)n1
• InChI: InChI=1S/C22H22Cl2N6O/c1-2-14-12-19(29-22(27-14)30-10-3-4-11-30)28-18-13-15(8-9-25-18)26-21(31)20-16(23)6-5-7-17(20)24/h5-9,12-13H,2-4,10-11H2,1H3,(H2,25,26,27,28,29,31)
• InChIKey: AURRDXXNHCKNKS-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.37
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]benzamide?

The IUPAC name of 2,6-dichloro-N-[2-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]benzamide (CID 68673205) is 2,6-dichloro-N-[2-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]benzamide.

What is the SMILES notation for 2,6-dichloro-N-[2-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]benzamide?

The canonical SMILES for 2,6-dichloro-N-[2-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]benzamide is CCc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N2CCCC2)n1.

What is the InChIKey of 2,6-dichloro-N-[2-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]benzamide?

The InChIKey is AURRDXXNHCKNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N6O/c1-2-14-12-19(29-22(27-14)30-10-3-4-11-30)28-18-13-15(8-9-25-18)26-21(31)20-16(23)6-5-7-17(20)24/h5-9,12-13H,2-4,10-11H2,1H3,(H2,25,26,27,28,29,31).

What are the key properties of 2,6-dichloro-N-[2-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]benzamide?

2,6-dichloro-N-[2-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]benzamide has a molecular weight of 457.37 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[2-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]benzamide is sourced from PubChem (CID 68673205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).