(2,4-diaminopteridin-6-yl)methyl 3-(4-benzoylphenyl)propanoate

C23H20N6O3 — CID 10526539

IUPAC(2,4-diaminopteridin-6-yl)methyl 3-(4-benzoylphenyl)propanoate
SMILESNc1nc(N)c2nc(COC(=O)CCc3ccc(C(=O)c4ccccc4)cc3)cnc2n1
InChIInChI=1S/C23H20N6O3/c24-21-19-22(29-23(25)28-21)26-12-17(27-19)13-32-18(30)11-8-14-6-9-16(10-7-14)20(31)15-4-2-1-3-5-15/h1-7,9-10,12H,8,11,13H2,(H4,24,25,26,28,29)
InChIKeyQBAJUWQMJJFHIK-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.49
Rot. Bonds7

About (2,4-diaminopteridin-6-yl)methyl 3-(4-benzoylphenyl)propanoate

(2,4-diaminopteridin-6-yl)methyl 3-(4-benzoylphenyl)propanoate (PubChem CID 10526539) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is (2,4-diaminopteridin-6-yl)methyl 3-(4-benzoylphenyl)propanoate.

Molecular Properties

Compound Name(2,4-diaminopteridin-6-yl)methyl 3-(4-benzoylphenyl)propanoate
PubChem CID10526539
Molecular FormulaC23H20N6O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC Name(2,4-diaminopteridin-6-yl)methyl 3-(4-benzoylphenyl)propanoate
SMILESNc1nc(N)c2nc(COC(=O)CCc3ccc(C(=O)c4ccccc4)cc3)cnc2n1
InChIInChI=1S/C23H20N6O3/c24-21-19-22(29-23(25)28-21)26-12-17(27-19)13-32-18(30)11-8-14-6-9-16(10-7-14)20(31)15-4-2-1-3-5-15/h1-7,9-10,12H,8,11,13H2,(H4,24,25,26,28,29)
InChIKeyQBAJUWQMJJFHIK-UHFFFAOYSA-N
XLogP2.49
TPSA146.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2,4-diaminopteridin-6-yl)methyl 3-(4-benzoylphenyl)propanoate?
The IUPAC name of (2,4-diaminopteridin-6-yl)methyl 3-(4-benzoylphenyl)propanoate (CID 10526539) is (2,4-diaminopteridin-6-yl)methyl 3-(4-benzoylphenyl)propanoate.
What is the SMILES notation for (2,4-diaminopteridin-6-yl)methyl 3-(4-benzoylphenyl)propanoate?
The canonical SMILES for (2,4-diaminopteridin-6-yl)methyl 3-(4-benzoylphenyl)propanoate is Nc1nc(N)c2nc(COC(=O)CCc3ccc(C(=O)c4ccccc4)cc3)cnc2n1.
What is the InChIKey of (2,4-diaminopteridin-6-yl)methyl 3-(4-benzoylphenyl)propanoate?
The InChIKey is QBAJUWQMJJFHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3/c24-21-19-22(29-23(25)28-21)26-12-17(27-19)13-32-18(30)11-8-14-6-9-16(10-7-14)20(31)15-4-2-1-3-5-15/h1-7,9-10,12H,8,11,13H2,(H4,24,25,26,28,29).
What are the key properties of (2,4-diaminopteridin-6-yl)methyl 3-(4-benzoylphenyl)propanoate?
(2,4-diaminopteridin-6-yl)methyl 3-(4-benzoylphenyl)propanoate has a molecular weight of 428.45 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diaminopteridin-6-yl)methyl 3-(4-benzoylphenyl)propanoate is sourced from PubChem (CID 10526539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).