4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-(5-propan-2-yloxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine

C26H28N6O — CID 66548919

About 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-(5-propan-2-yloxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine

4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-(5-propan-2-yloxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 66548919) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-(5-propan-2-yloxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-(5-propan-2-yloxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
• PubChem CID: 66548919
• Molecular Formula: C26H28N6O
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.23
• IUPAC Name: 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-(5-propan-2-yloxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
• SMILES: Cc1cc2cc(Nc3ccnc(NCCc4c[nH]c5ccc(OC(C)C)cc45)n3)ccc2[nH]1
• InChI: InChI=1S/C26H28N6O/c1-16(2)33-21-5-7-24-22(14-21)18(15-29-24)8-10-27-26-28-11-9-25(32-26)31-20-4-6-23-19(13-20)12-17(3)30-23/h4-7,9,11-16,29-30H,8,10H2,1-3H3,(H2,27,28,31,32)
• InChIKey: ZVFMHPHBKWOJRC-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 90.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-(5-propan-2-yloxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-(5-propan-2-yloxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine (CID 66548919) is 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-(5-propan-2-yloxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-(5-propan-2-yloxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-(5-propan-2-yloxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine is Cc1cc2cc(Nc3ccnc(NCCc4c[nH]c5ccc(OC(C)C)cc45)n3)ccc2[nH]1.

What is the InChIKey of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-(5-propan-2-yloxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?

The InChIKey is ZVFMHPHBKWOJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-16(2)33-21-5-7-24-22(14-21)18(15-29-24)8-10-27-26-28-11-9-25(32-26)31-20-4-6-23-19(13-20)12-17(3)30-23/h4-7,9,11-16,29-30H,8,10H2,1-3H3,(H2,27,28,31,32).

What are the key properties of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-(5-propan-2-yloxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?

4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-(5-propan-2-yloxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 440.55 g/mol, XLogP of 5.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-(5-propan-2-yloxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 66548919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).