ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate

C22H29N5O3 — CID 151264214

About ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate

ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate (PubChem CID 151264214) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate
• PubChem CID: 151264214
• Molecular Formula: C22H29N5O3
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.23
• IUPAC Name: ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OCC)cc3OC)c12
• InChI: InChI=1S/C22H29N5O3/c1-4-6-7-11-24-20-19-17(25-22(23)26-20)10-12-27(19)14-16-9-8-15(13-18(16)29-3)21(28)30-5-2/h8-10,12-13H,4-7,11,14H2,1-3H3,(H3,23,24,25,26)
• InChIKey: NUZGJYNMDQPVHA-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate?

The IUPAC name of ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate (CID 151264214) is ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate.

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

The canonical SMILES for ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate is CCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OCC)cc3OC)c12.

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

The InChIKey is NUZGJYNMDQPVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-4-6-7-11-24-20-19-17(25-22(23)26-20)10-12-27(19)14-16-9-8-15(13-18(16)29-3)21(28)30-5-2/h8-10,12-13H,4-7,11,14H2,1-3H3,(H3,23,24,25,26).

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

ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate has a molecular weight of 411.51 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 151264214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).