4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine

C24H25N7 — CID 140520844

About 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine

4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 140520844) has the molecular formula C24H25N7 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 140520844
• Molecular Formula: C24H25N7
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.22
• IUPAC Name: 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: C1=CNN(CCCNc2ccnc(Nc3cccc(-c4c[nH]c5ccccc45)c3)n2)C1
• InChI: InChI=1S/C24H25N7/c1-2-9-22-20(8-1)21(17-27-22)18-6-3-7-19(16-18)29-24-26-13-10-23(30-24)25-11-4-14-31-15-5-12-28-31/h1-3,5-10,12-13,16-17,27-28H,4,11,14-15H2,(H2,25,26,29,30)
• InChIKey: OYQJBNAWZJIZGM-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 80.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine (CID 140520844) is 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine is C1=CNN(CCCNc2ccnc(Nc3cccc(-c4c[nH]c5ccccc45)c3)n2)C1.

What is the InChIKey of 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is OYQJBNAWZJIZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7/c1-2-9-22-20(8-1)21(17-27-22)18-6-3-7-19(16-18)29-24-26-13-10-23(30-24)25-11-4-14-31-15-5-12-28-31/h1-3,5-10,12-13,16-17,27-28H,4,11,14-15H2,(H2,25,26,29,30).

What are the key properties of 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine?

4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 411.51 g/mol, XLogP of 4.50, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 140520844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).