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

C23H33N7O2 — CID 46240839

IUPAC4-amino-2-butoxy-8-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCN(C)CC3)c1)CC(=O)N2
InChIInChI=1S/C23H33N7O2/c1-3-4-12-32-23-26-21(24)20-22(27-23)30(16-19(31)25-20)15-18-7-5-6-17(13-18)14-29-10-8-28(2)9-11-29/h5-7,13H,3-4,8-12,14-16H2,1-2H3,(H,25,31)(H2,24,26,27)
InChIKeyMZGUGHMXLMNDDZ-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.94
Rot. Bonds8

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

4-amino-2-butoxy-8-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 46240839) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID46240839
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC Name4-amino-2-butoxy-8-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCN(C)CC3)c1)CC(=O)N2
InChIInChI=1S/C23H33N7O2/c1-3-4-12-32-23-26-21(24)20-22(27-23)30(16-19(31)25-20)15-18-7-5-6-17(13-18)14-29-10-8-28(2)9-11-29/h5-7,13H,3-4,8-12,14-16H2,1-2H3,(H,25,31)(H2,24,26,27)
InChIKeyMZGUGHMXLMNDDZ-UHFFFAOYSA-N
XLogP1.94
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one (CID 46240839) is 4-amino-2-butoxy-8-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCN(C)CC3)c1)CC(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-8-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is MZGUGHMXLMNDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O2/c1-3-4-12-32-23-26-21(24)20-22(27-23)30(16-19(31)25-20)15-18-7-5-6-17(13-18)14-29-10-8-28(2)9-11-29/h5-7,13H,3-4,8-12,14-16H2,1-2H3,(H,25,31)(H2,24,26,27).
What are the key properties of 4-amino-2-butoxy-8-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-butoxy-8-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 439.56 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-8-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 46240839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).