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

C26H30N6 — CID 68920042

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

5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 68920042) has the molecular formula C26H30N6 and a molecular weight of 426.57 g/mol. Its IUPAC name is 5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
• PubChem CID: 68920042
• Molecular Formula: C26H30N6
• Molecular Weight: 426.57 g/mol
• Exact Mass: 426.25
• IUPAC Name: 5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
• SMILES: Nc1ncc(-c2cccc(-c3c[nH]c4ccccc34)c2)c(NCCCN2CCCCC2)n1
• InChI: InChI=1S/C26H30N6/c27-26-30-18-23(25(31-26)28-12-7-15-32-13-4-1-5-14-32)20-9-6-8-19(16-20)22-17-29-24-11-3-2-10-21(22)24/h2-3,6,8-11,16-18,29H,1,4-5,7,12-15H2,(H3,27,28,30,31)
• InChIKey: PCQXDKZJRYVILK-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 82.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.57
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine (CID 68920042) is 5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine is Nc1ncc(-c2cccc(-c3c[nH]c4ccccc34)c2)c(NCCCN2CCCCC2)n1.

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

The InChIKey is PCQXDKZJRYVILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6/c27-26-30-18-23(25(31-26)28-12-7-15-32-13-4-1-5-14-32)20-9-6-8-19(16-20)22-17-29-24-11-3-2-10-21(22)24/h2-3,6,8-11,16-18,29H,1,4-5,7,12-15H2,(H3,27,28,30,31).

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

5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 426.57 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68920042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).