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

C26H38N6O4 — CID 118484059

IUPAC2-[2-(dimethylamino)ethoxy]ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OCCOCCN(C)C)cc3OC)c12
InChIInChI=1S/C26H38N6O4/c1-5-6-7-11-28-24-23-21(29-26(27)30-24)10-12-32(23)18-20-9-8-19(17-22(20)34-4)25(33)36-16-15-35-14-13-31(2)3/h8-10,12,17H,5-7,11,13-16,18H2,1-4H3,(H3,27,28,29,30)
InChIKeyOWWMDXNTWDIJTR-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.41
Rot. Bonds15

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

2-[2-(dimethylamino)ethoxy]ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate (PubChem CID 118484059) has the molecular formula C26H38N6O4 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxy]ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate
PubChem CID118484059
Molecular FormulaC26H38N6O4
Molecular Weight498.63 g/mol
Exact Mass498.30
IUPAC Name2-[2-(dimethylamino)ethoxy]ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OCCOCCN(C)C)cc3OC)c12
InChIInChI=1S/C26H38N6O4/c1-5-6-7-11-28-24-23-21(29-26(27)30-24)10-12-32(23)18-20-9-8-19(17-22(20)34-4)25(33)36-16-15-35-14-13-31(2)3/h8-10,12,17H,5-7,11,13-16,18H2,1-4H3,(H3,27,28,29,30)
InChIKeyOWWMDXNTWDIJTR-UHFFFAOYSA-N
XLogP3.41
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-(dimethylamino)ethoxy]ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethoxy]ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate?
The IUPAC name of 2-[2-(dimethylamino)ethoxy]ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate (CID 118484059) is 2-[2-(dimethylamino)ethoxy]ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for 2-[2-(dimethylamino)ethoxy]ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate is CCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OCCOCCN(C)C)cc3OC)c12.
What is the InChIKey of 2-[2-(dimethylamino)ethoxy]ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate?
The InChIKey is OWWMDXNTWDIJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O4/c1-5-6-7-11-28-24-23-21(29-26(27)30-24)10-12-32(23)18-20-9-8-19(17-22(20)34-4)25(33)36-16-15-35-14-13-31(2)3/h8-10,12,17H,5-7,11,13-16,18H2,1-4H3,(H3,27,28,29,30).
What are the key properties of 2-[2-(dimethylamino)ethoxy]ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate?
2-[2-(dimethylamino)ethoxy]ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate has a molecular weight of 498.63 g/mol, XLogP of 3.41, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxy]ethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 118484059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).