2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate

C28H41N7O3 — CID 118484052

About 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate

2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate (PubChem CID 118484052) has the molecular formula C28H41N7O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate.

Molecular Properties

• Compound Name: 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
• PubChem CID: 118484052
• Molecular Formula: C28H41N7O3
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.33
• IUPAC Name: 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CC(=O)OCCN4CCN(C)CC4)cc3OC)c12
• InChI: InChI=1S/C28H41N7O3/c1-4-5-6-10-30-27-26-23(31-28(29)32-27)9-11-35(26)20-22-8-7-21(18-24(22)37-3)19-25(36)38-17-16-34-14-12-33(2)13-15-34/h7-9,11,18H,4-6,10,12-17,19-20H2,1-3H3,(H3,29,30,31,32)
• InChIKey: URJBQKFMEUCALS-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 110.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	3.01
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 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?

The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate (CID 118484052) is 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate.

What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?

The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CC(=O)OCCN4CCN(C)CC4)cc3OC)c12.

What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?

The InChIKey is URJBQKFMEUCALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O3/c1-4-5-6-10-30-27-26-23(31-28(29)32-27)9-11-35(26)20-22-8-7-21(18-24(22)37-3)19-25(36)38-17-16-34-14-12-33(2)13-15-34/h7-9,11,18H,4-6,10,12-17,19-20H2,1-3H3,(H3,29,30,31,32).

What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?

2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate has a molecular weight of 523.68 g/mol, XLogP of 3.01, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate is sourced from PubChem (CID 118484052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).