4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine

C25H26N6 — CID 68912029

About 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine

4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 68912029) has the molecular formula C25H26N6 and a molecular weight of 410.53 g/mol. Its IUPAC name is 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 68912029
• Molecular Formula: C25H26N6
• Molecular Weight: 410.53 g/mol
• Exact Mass: 410.22
• IUPAC Name: 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: Nc1ncc(-c2cccc(-c3c[nH]c4ccccc34)c2)c(NCCCN2CC=CC2)n1
• InChI: InChI=1S/C25H26N6/c26-25-29-17-22(24(30-25)27-11-6-14-31-12-3-4-13-31)19-8-5-7-18(15-19)21-16-28-23-10-2-1-9-20(21)23/h1-5,7-10,15-17,28H,6,11-14H2,(H3,26,27,29,30)
• InChIKey: DWAUCRWVVFWCOC-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 82.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.53
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine (CID 68912029) is 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine is Nc1ncc(-c2cccc(-c3c[nH]c4ccccc34)c2)c(NCCCN2CC=CC2)n1.

What is the InChIKey of 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is DWAUCRWVVFWCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6/c26-25-29-17-22(24(30-25)27-11-6-14-31-12-3-4-13-31)19-8-5-7-18(15-19)21-16-28-23-10-2-1-9-20(21)23/h1-5,7-10,15-17,28H,6,11-14H2,(H3,26,27,29,30).

What are the key properties of 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine?

4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 410.53 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 68912029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).