4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one

C23H32N6O2 — CID 46240735

IUPAC4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(C(C)C)CC3)CC(=O)N2
InChIInChI=1S/C23H32N6O2/c1-4-5-10-31-23-26-21(24)20-22(27-23)29(14-19(30)25-20)12-16-6-7-17-8-9-28(15(2)3)13-18(17)11-16/h6-7,11,15H,4-5,8-10,12-14H2,1-3H3,(H,25,30)(H2,24,26,27)
InChIKeyLYHVXWSFZMNNBI-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.96
Rot. Bonds7

About 4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one

4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one (PubChem CID 46240735) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one
PubChem CID46240735
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(C(C)C)CC3)CC(=O)N2
InChIInChI=1S/C23H32N6O2/c1-4-5-10-31-23-26-21(24)20-22(27-23)29(14-19(30)25-20)12-16-6-7-17-8-9-28(15(2)3)13-18(17)11-16/h6-7,11,15H,4-5,8-10,12-14H2,1-3H3,(H,25,30)(H2,24,26,27)
InChIKeyLYHVXWSFZMNNBI-UHFFFAOYSA-N
XLogP2.96
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.96
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-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one (CID 46240735) is 4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(C(C)C)CC3)CC(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one?
The InChIKey is LYHVXWSFZMNNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-4-5-10-31-23-26-21(24)20-22(27-23)29(14-19(30)25-20)12-16-6-7-17-8-9-28(15(2)3)13-18(17)11-16/h6-7,11,15H,4-5,8-10,12-14H2,1-3H3,(H,25,30)(H2,24,26,27).
What are the key properties of 4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one?
4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one has a molecular weight of 424.55 g/mol, XLogP of 2.96, 7 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-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 46240735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).