[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-hydroxybutanoate

C19H22N8O4 — CID 73442378

IUPAC[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-hydroxybutanoate
SMILESCC(=O)N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(OC(=O)C(N)C(C)O)cc1
InChIInChI=1S/C19H22N8O4/c1-9(28)14(20)18(30)31-13-5-3-12(4-6-13)27(10(2)29)8-11-7-23-17-15(24-11)16(21)25-19(22)26-17/h3-7,9,14,28H,8,20H2,1-2H3,(H4,21,22,23,25,26)
InChIKeyDCLRJNGBRVJLTO-UHFFFAOYSA-N
MW426.44 g/mol
LogP-0.25
Rot. Bonds6

About [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-hydroxybutanoate

[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-hydroxybutanoate (PubChem CID 73442378) has the molecular formula C19H22N8O4 and a molecular weight of 426.44 g/mol. Its IUPAC name is [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-hydroxybutanoate.

Molecular Properties

Compound Name[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-hydroxybutanoate
PubChem CID73442378
Molecular FormulaC19H22N8O4
Molecular Weight426.44 g/mol
Exact Mass426.18
IUPAC Name[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-hydroxybutanoate
SMILESCC(=O)N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(OC(=O)C(N)C(C)O)cc1
InChIInChI=1S/C19H22N8O4/c1-9(28)14(20)18(30)31-13-5-3-12(4-6-13)27(10(2)29)8-11-7-23-17-15(24-11)16(21)25-19(22)26-17/h3-7,9,14,28H,8,20H2,1-2H3,(H4,21,22,23,25,26)
InChIKeyDCLRJNGBRVJLTO-UHFFFAOYSA-N
XLogP-0.25
TPSA196.46 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-hydroxybutanoate 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-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-hydroxybutanoate?
The IUPAC name of [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-hydroxybutanoate (CID 73442378) is [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-hydroxybutanoate.
What is the SMILES notation for [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-hydroxybutanoate?
The canonical SMILES for [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-hydroxybutanoate is CC(=O)N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(OC(=O)C(N)C(C)O)cc1.
What is the InChIKey of [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-hydroxybutanoate?
The InChIKey is DCLRJNGBRVJLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O4/c1-9(28)14(20)18(30)31-13-5-3-12(4-6-13)27(10(2)29)8-11-7-23-17-15(24-11)16(21)25-19(22)26-17/h3-7,9,14,28H,8,20H2,1-2H3,(H4,21,22,23,25,26).
What are the key properties of [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-hydroxybutanoate?
[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-hydroxybutanoate has a molecular weight of 426.44 g/mol, XLogP of -0.25, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-hydroxybutanoate is sourced from PubChem (CID 73442378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).