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

C28H34N6O2 — CID 46241062

IUPAC4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3cccc(CN4CCCC4)c3)cc1)CC(=O)N2
InChIInChI=1S/C28H34N6O2/c1-2-3-15-36-28-31-26(29)25-27(32-28)34(19-24(35)30-25)18-20-9-11-22(12-10-20)23-8-6-7-21(16-23)17-33-13-4-5-14-33/h6-12,16H,2-5,13-15,17-19H2,1H3,(H,30,35)(H2,29,31,32)
InChIKeyIXWSLMREZRJBSG-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.46
Rot. Bonds9

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

4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 46241062) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID46241062
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3cccc(CN4CCCC4)c3)cc1)CC(=O)N2
InChIInChI=1S/C28H34N6O2/c1-2-3-15-36-28-31-26(29)25-27(32-28)34(19-24(35)30-25)18-20-9-11-22(12-10-20)23-8-6-7-21(16-23)17-33-13-4-5-14-33/h6-12,16H,2-5,13-15,17-19H2,1H3,(H,30,35)(H2,29,31,32)
InChIKeyIXWSLMREZRJBSG-UHFFFAOYSA-N
XLogP4.46
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.46
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 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one (CID 46241062) is 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3cccc(CN4CCCC4)c3)cc1)CC(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is IXWSLMREZRJBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-2-3-15-36-28-31-26(29)25-27(32-28)34(19-24(35)30-25)18-20-9-11-22(12-10-20)23-8-6-7-21(16-23)17-33-13-4-5-14-33/h6-12,16H,2-5,13-15,17-19H2,1H3,(H,30,35)(H2,29,31,32).
What are the key properties of 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 486.62 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 46241062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).