4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzaldehyde;2-(methylamino)-5-oxopentanoic acid

C21H26N8O4 — CID 142963135

IUPAC4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzaldehyde;2-(methylamino)-5-oxopentanoic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C=O)cc1.CNC(CCC=O)C(=O)O
InChIInChI=1S/C15H15N7O.C6H11NO3/c1-22(11-4-2-9(8-23)3-5-11)7-10-6-18-14-12(19-10)13(16)20-15(17)21-14;1-7-5(6(9)10)3-2-4-8/h2-6,8H,7H2,1H3,(H4,16,17,18,20,21);4-5,7H,2-3H2,1H3,(H,9,10)
InChIKeyXJUAHXGUEMEXOJ-UHFFFAOYSA-N
MW454.49 g/mol
LogP0.67
Rot. Bonds9

About 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzaldehyde;2-(methylamino)-5-oxopentanoic acid

4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzaldehyde;2-(methylamino)-5-oxopentanoic acid (PubChem CID 142963135) has the molecular formula C21H26N8O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzaldehyde;2-(methylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzaldehyde;2-(methylamino)-5-oxopentanoic acid
PubChem CID142963135
Molecular FormulaC21H26N8O4
Molecular Weight454.49 g/mol
Exact Mass454.21
IUPAC Name4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzaldehyde;2-(methylamino)-5-oxopentanoic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C=O)cc1.CNC(CCC=O)C(=O)O
InChIInChI=1S/C15H15N7O.C6H11NO3/c1-22(11-4-2-9(8-23)3-5-11)7-10-6-18-14-12(19-10)13(16)20-15(17)21-14;1-7-5(6(9)10)3-2-4-8/h2-6,8H,7H2,1H3,(H4,16,17,18,20,21);4-5,7H,2-3H2,1H3,(H,9,10)
InChIKeyXJUAHXGUEMEXOJ-UHFFFAOYSA-N
XLogP0.67
TPSA190.31 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzaldehyde;2-(methylamino)-5-oxopentanoic acid?
The IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzaldehyde;2-(methylamino)-5-oxopentanoic acid (CID 142963135) is 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzaldehyde;2-(methylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzaldehyde;2-(methylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzaldehyde;2-(methylamino)-5-oxopentanoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C=O)cc1.CNC(CCC=O)C(=O)O.
What is the InChIKey of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzaldehyde;2-(methylamino)-5-oxopentanoic acid?
The InChIKey is XJUAHXGUEMEXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O.C6H11NO3/c1-22(11-4-2-9(8-23)3-5-11)7-10-6-18-14-12(19-10)13(16)20-15(17)21-14;1-7-5(6(9)10)3-2-4-8/h2-6,8H,7H2,1H3,(H4,16,17,18,20,21);4-5,7H,2-3H2,1H3,(H,9,10).
What are the key properties of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzaldehyde;2-(methylamino)-5-oxopentanoic acid?
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzaldehyde;2-(methylamino)-5-oxopentanoic acid has a molecular weight of 454.49 g/mol, XLogP of 0.67, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzaldehyde;2-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 142963135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).