2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-4-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidine-2,4-diamine

C28H34N6 — CID 68573864

About 2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-4-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidine-2,4-diamine

2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-4-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidine-2,4-diamine (PubChem CID 68573864) has the molecular formula C28H34N6 and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-4-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-4-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidine-2,4-diamine
• PubChem CID: 68573864
• Molecular Formula: C28H34N6
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.28
• IUPAC Name: 2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-4-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidine-2,4-diamine
• SMILES: CN(CCc1c[nH]c2ccccc12)c1nc(NCCc2ccccc2)cc(N2CCCCC2)n1
• InChI: InChI=1S/C28H34N6/c1-33(19-15-23-21-30-25-13-7-6-12-24(23)25)28-31-26(29-16-14-22-10-4-2-5-11-22)20-27(32-28)34-17-8-3-9-18-34/h2,4-7,10-13,20-21,30H,3,8-9,14-19H2,1H3,(H,29,31,32)
• InChIKey: YUJXVUUVUAQHPV-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 60.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-4-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?

The IUPAC name of 2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-4-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidine-2,4-diamine (CID 68573864) is 2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-4-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-4-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-4-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidine-2,4-diamine is CN(CCc1c[nH]c2ccccc12)c1nc(NCCc2ccccc2)cc(N2CCCCC2)n1.

What is the InChIKey of 2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-4-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?

The InChIKey is YUJXVUUVUAQHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6/c1-33(19-15-23-21-30-25-13-7-6-12-24(23)25)28-31-26(29-16-14-22-10-4-2-5-11-22)20-27(32-28)34-17-8-3-9-18-34/h2,4-7,10-13,20-21,30H,3,8-9,14-19H2,1H3,(H,29,31,32).

What are the key properties of 2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-4-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?

2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-4-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidine-2,4-diamine has a molecular weight of 454.62 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-4-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 68573864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).