4-amino-2-butoxy-7-hydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one

C22H30N6O3 — CID 59359873

IUPAC4-amino-2-butoxy-7-hydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C(O)C(=O)N2
InChIInChI=1S/C22H30N6O3/c1-2-3-11-31-22-25-18(23)17-19(26-22)28(21(30)20(29)24-17)14-16-8-6-7-15(12-16)13-27-9-4-5-10-27/h6-8,12,21,30H,2-5,9-11,13-14H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyAYYFXAQWWKSGRZ-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.11
Rot. Bonds8

About 4-amino-2-butoxy-7-hydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one

4-amino-2-butoxy-7-hydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 59359873) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-hydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-7-hydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID59359873
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name4-amino-2-butoxy-7-hydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C(O)C(=O)N2
InChIInChI=1S/C22H30N6O3/c1-2-3-11-31-22-25-18(23)17-19(26-22)28(21(30)20(29)24-17)14-16-8-6-7-15(12-16)13-27-9-4-5-10-27/h6-8,12,21,30H,2-5,9-11,13-14H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyAYYFXAQWWKSGRZ-UHFFFAOYSA-N
XLogP2.11
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-2-butoxy-7-hydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one 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 4-amino-2-butoxy-7-hydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-butoxy-7-hydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (CID 59359873) is 4-amino-2-butoxy-7-hydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-7-hydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-butoxy-7-hydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C(O)C(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-7-hydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is AYYFXAQWWKSGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-2-3-11-31-22-25-18(23)17-19(26-22)28(21(30)20(29)24-17)14-16-8-6-7-15(12-16)13-27-9-4-5-10-27/h6-8,12,21,30H,2-5,9-11,13-14H2,1H3,(H,24,29)(H2,23,25,26).
What are the key properties of 4-amino-2-butoxy-7-hydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-butoxy-7-hydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 426.52 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-7-hydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 59359873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).