4-N-(2-chlorophenyl)-4-N-(2-methoxyethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine

C24H23ClN8O — CID 57335845

About 4-N-(2-chlorophenyl)-4-N-(2-methoxyethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine

4-N-(2-chlorophenyl)-4-N-(2-methoxyethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine (PubChem CID 57335845) has the molecular formula C24H23ClN8O and a molecular weight of 474.96 g/mol. Its IUPAC name is 4-N-(2-chlorophenyl)-4-N-(2-methoxyethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-chlorophenyl)-4-N-(2-methoxyethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine
• PubChem CID: 57335845
• Molecular Formula: C24H23ClN8O
• Molecular Weight: 474.96 g/mol
• Exact Mass: 474.17
• IUPAC Name: 4-N-(2-chlorophenyl)-4-N-(2-methoxyethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine
• SMILES: COCCN(c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1)c1ccccc1Cl
• InChI: InChI=1S/C24H23ClN8O/c1-32-14-16(12-29-32)15-9-17-18(13-28-23(17)27-11-15)20-10-22(31-24(26)30-20)33(7-8-34-2)21-6-4-3-5-19(21)25/h3-6,9-14H,7-8H2,1-2H3,(H,27,28)(H2,26,30,31)
• InChIKey: VIHXJKNRKAYBTE-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 110.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.96
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chlorophenyl)-4-N-(2-methoxyethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(2-chlorophenyl)-4-N-(2-methoxyethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine (CID 57335845) is 4-N-(2-chlorophenyl)-4-N-(2-methoxyethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(2-chlorophenyl)-4-N-(2-methoxyethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(2-chlorophenyl)-4-N-(2-methoxyethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine is COCCN(c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1)c1ccccc1Cl.

What is the InChIKey of 4-N-(2-chlorophenyl)-4-N-(2-methoxyethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine?

The InChIKey is VIHXJKNRKAYBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN8O/c1-32-14-16(12-29-32)15-9-17-18(13-28-23(17)27-11-15)20-10-22(31-24(26)30-20)33(7-8-34-2)21-6-4-3-5-19(21)25/h3-6,9-14H,7-8H2,1-2H3,(H,27,28)(H2,26,30,31).

What are the key properties of 4-N-(2-chlorophenyl)-4-N-(2-methoxyethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine?

4-N-(2-chlorophenyl)-4-N-(2-methoxyethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine has a molecular weight of 474.96 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-chlorophenyl)-4-N-(2-methoxyethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 57335845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).