1-N-(6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)-4-methyl-3-N-(4-pyridin-2-ylpyrimidin-2-yl)benzene-1,3-diamine

C28H25N7O2 — CID 58824831

About 1-N-(6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)-4-methyl-3-N-(4-pyridin-2-ylpyrimidin-2-yl)benzene-1,3-diamine

1-N-(6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)-4-methyl-3-N-(4-pyridin-2-ylpyrimidin-2-yl)benzene-1,3-diamine (PubChem CID 58824831) has the molecular formula C28H25N7O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 1-N-(6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)-4-methyl-3-N-(4-pyridin-2-ylpyrimidin-2-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-(6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)-4-methyl-3-N-(4-pyridin-2-ylpyrimidin-2-yl)benzene-1,3-diamine
• PubChem CID: 58824831
• Molecular Formula: C28H25N7O2
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.21
• IUPAC Name: 1-N-(6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)-4-methyl-3-N-(4-pyridin-2-ylpyrimidin-2-yl)benzene-1,3-diamine
• SMILES: COc1cc2c(cc1OC)-c1[nH]nc(Nc3ccc(C)c(Nc4nccc(-c5ccccn5)n4)c3)c1C2
• InChI: InChI=1S/C28H25N7O2/c1-16-7-8-18(14-23(16)33-28-30-11-9-22(32-28)21-6-4-5-10-29-21)31-27-20-12-17-13-24(36-2)25(37-3)15-19(17)26(20)34-35-27/h4-11,13-15H,12H2,1-3H3,(H,30,32,33)(H2,31,34,35)
• InChIKey: QHNQRPBSJJMURO-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 109.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-N-(6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)-4-methyl-3-N-(4-pyridin-2-ylpyrimidin-2-yl)benzene-1,3-diamine?

The IUPAC name of 1-N-(6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)-4-methyl-3-N-(4-pyridin-2-ylpyrimidin-2-yl)benzene-1,3-diamine (CID 58824831) is 1-N-(6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)-4-methyl-3-N-(4-pyridin-2-ylpyrimidin-2-yl)benzene-1,3-diamine.

What is the SMILES notation for 1-N-(6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)-4-methyl-3-N-(4-pyridin-2-ylpyrimidin-2-yl)benzene-1,3-diamine?

The canonical SMILES for 1-N-(6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)-4-methyl-3-N-(4-pyridin-2-ylpyrimidin-2-yl)benzene-1,3-diamine is COc1cc2c(cc1OC)-c1[nH]nc(Nc3ccc(C)c(Nc4nccc(-c5ccccn5)n4)c3)c1C2.

What is the InChIKey of 1-N-(6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)-4-methyl-3-N-(4-pyridin-2-ylpyrimidin-2-yl)benzene-1,3-diamine?

The InChIKey is QHNQRPBSJJMURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O2/c1-16-7-8-18(14-23(16)33-28-30-11-9-22(32-28)21-6-4-5-10-29-21)31-27-20-12-17-13-24(36-2)25(37-3)15-19(17)26(20)34-35-27/h4-11,13-15H,12H2,1-3H3,(H,30,32,33)(H2,31,34,35).

What are the key properties of 1-N-(6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)-4-methyl-3-N-(4-pyridin-2-ylpyrimidin-2-yl)benzene-1,3-diamine?

1-N-(6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)-4-methyl-3-N-(4-pyridin-2-ylpyrimidin-2-yl)benzene-1,3-diamine has a molecular weight of 491.56 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)-4-methyl-3-N-(4-pyridin-2-ylpyrimidin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 58824831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).