5-[[4-[[4-ethyl-2-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

C30H43N9O — CID 155741474

About 5-[[4-[[4-ethyl-2-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

5-[[4-[[4-ethyl-2-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 155741474) has the molecular formula C30H43N9O and a molecular weight of 545.74 g/mol. Its IUPAC name is 5-[[4-[[4-ethyl-2-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[[4-[[4-ethyl-2-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 155741474
• Molecular Formula: C30H43N9O
• Molecular Weight: 545.74 g/mol
• Exact Mass: 545.36
• IUPAC Name: 5-[[4-[[4-ethyl-2-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CC)CC4c4cnn(C)c4)cc3OC)c12
• InChI: InChI=1S/C30H43N9O/c1-5-7-8-12-32-29-28-25(34-30(31)35-29)11-13-39(28)20-23-10-9-22(16-27(23)40-4)18-38-15-14-37(6-2)21-26(38)24-17-33-36(3)19-24/h9-11,13,16-17,19,26H,5-8,12,14-15,18,20-21H2,1-4H3,(H3,31,32,34,35)
• InChIKey: XBUBTXZIYKPTDC-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.74
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-ethyl-2-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 5-[[4-[[4-ethyl-2-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 155741474) is 5-[[4-[[4-ethyl-2-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-[[4-[[4-ethyl-2-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 5-[[4-[[4-ethyl-2-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CC)CC4c4cnn(C)c4)cc3OC)c12.

What is the InChIKey of 5-[[4-[[4-ethyl-2-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is XBUBTXZIYKPTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N9O/c1-5-7-8-12-32-29-28-25(34-30(31)35-29)11-13-39(28)20-23-10-9-22(16-27(23)40-4)18-38-15-14-37(6-2)21-26(38)24-17-33-36(3)19-24/h9-11,13,16-17,19,26H,5-8,12,14-15,18,20-21H2,1-4H3,(H3,31,32,34,35).

What are the key properties of 5-[[4-[[4-ethyl-2-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

5-[[4-[[4-ethyl-2-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 545.74 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[4-ethyl-2-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 155741474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).