9-ethyl-4-(3-phenylmethoxypropylamino)-5H-imidazo[5,1-h]pteridin-6-one

C20H22N6O2 — CID 70270914

IUPAC9-ethyl-4-(3-phenylmethoxypropylamino)-5H-imidazo[5,1-h]pteridin-6-one
SMILESCCc1ncc2c(=O)[nH]c3c(NCCCOCc4ccccc4)ncnc3n12
InChIInChI=1S/C20H22N6O2/c1-2-16-22-11-15-20(27)25-17-18(23-13-24-19(17)26(15)16)21-9-6-10-28-12-14-7-4-3-5-8-14/h3-5,7-8,11,13H,2,6,9-10,12H2,1H3,(H,25,27)(H,21,23,24)
InChIKeyNTFYVLHOFFXKLA-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.55
Rot. Bonds8

About 9-ethyl-4-(3-phenylmethoxypropylamino)-5H-imidazo[5,1-h]pteridin-6-one

9-ethyl-4-(3-phenylmethoxypropylamino)-5H-imidazo[5,1-h]pteridin-6-one (PubChem CID 70270914) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 9-ethyl-4-(3-phenylmethoxypropylamino)-5H-imidazo[5,1-h]pteridin-6-one.

Molecular Properties

Compound Name9-ethyl-4-(3-phenylmethoxypropylamino)-5H-imidazo[5,1-h]pteridin-6-one
PubChem CID70270914
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name9-ethyl-4-(3-phenylmethoxypropylamino)-5H-imidazo[5,1-h]pteridin-6-one
SMILESCCc1ncc2c(=O)[nH]c3c(NCCCOCc4ccccc4)ncnc3n12
InChIInChI=1S/C20H22N6O2/c1-2-16-22-11-15-20(27)25-17-18(23-13-24-19(17)26(15)16)21-9-6-10-28-12-14-7-4-3-5-8-14/h3-5,7-8,11,13H,2,6,9-10,12H2,1H3,(H,25,27)(H,21,23,24)
InChIKeyNTFYVLHOFFXKLA-UHFFFAOYSA-N
XLogP2.55
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-4-(3-phenylmethoxypropylamino)-5H-imidazo[5,1-h]pteridin-6-one?
The IUPAC name of 9-ethyl-4-(3-phenylmethoxypropylamino)-5H-imidazo[5,1-h]pteridin-6-one (CID 70270914) is 9-ethyl-4-(3-phenylmethoxypropylamino)-5H-imidazo[5,1-h]pteridin-6-one.
What is the SMILES notation for 9-ethyl-4-(3-phenylmethoxypropylamino)-5H-imidazo[5,1-h]pteridin-6-one?
The canonical SMILES for 9-ethyl-4-(3-phenylmethoxypropylamino)-5H-imidazo[5,1-h]pteridin-6-one is CCc1ncc2c(=O)[nH]c3c(NCCCOCc4ccccc4)ncnc3n12.
What is the InChIKey of 9-ethyl-4-(3-phenylmethoxypropylamino)-5H-imidazo[5,1-h]pteridin-6-one?
The InChIKey is NTFYVLHOFFXKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-2-16-22-11-15-20(27)25-17-18(23-13-24-19(17)26(15)16)21-9-6-10-28-12-14-7-4-3-5-8-14/h3-5,7-8,11,13H,2,6,9-10,12H2,1H3,(H,25,27)(H,21,23,24).
What are the key properties of 9-ethyl-4-(3-phenylmethoxypropylamino)-5H-imidazo[5,1-h]pteridin-6-one?
9-ethyl-4-(3-phenylmethoxypropylamino)-5H-imidazo[5,1-h]pteridin-6-one has a molecular weight of 378.44 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-4-(3-phenylmethoxypropylamino)-5H-imidazo[5,1-h]pteridin-6-one is sourced from PubChem (CID 70270914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).