4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(4-nitrophenyl) 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoate

C36H29N15O8 — CID 158997442

IUPAC4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(4-nitrophenyl) 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoate
SMILESNc1nc(N)c2nc(CN(C=O)c3ccc(C(=O)O)cc3)cnc2n1.Nc1nc(N)c2nc(CN(C=O)c3ccc(C(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)cnc2n1
InChIInChI=1S/C21H16N8O5.C15H13N7O3/c22-18-17-19(27-21(23)26-18)24-9-13(25-17)10-28(11-30)14-3-1-12(2-4-14)20(31)34-16-7-5-15(6-8-16)29(32)33;16-12-11-13(21-15(17)20-12)18-5-9(19-11)6-22(7-23)10-3-1-8(2-4-10)14(24)25/h1-9,11H,10H2,(H4,22,23,24,26,27);1-5,7H,6H2,(H,24,25)(H4,16,17,18,20,21)
InChIKeyJQXJJKBPDVDGQK-UHFFFAOYSA-N
MW799.73 g/mol
LogP2.32
Rot. Bonds12

About 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(4-nitrophenyl) 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoate

4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(4-nitrophenyl) 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoate (PubChem CID 158997442) has the molecular formula C36H29N15O8 and a molecular weight of 799.73 g/mol. Its IUPAC name is 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(4-nitrophenyl) 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoate.

Molecular Properties

Compound Name4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(4-nitrophenyl) 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoate
PubChem CID158997442
Molecular FormulaC36H29N15O8
Molecular Weight799.73 g/mol
Exact Mass799.23
IUPAC Name4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(4-nitrophenyl) 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoate
SMILESNc1nc(N)c2nc(CN(C=O)c3ccc(C(=O)O)cc3)cnc2n1.Nc1nc(N)c2nc(CN(C=O)c3ccc(C(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)cnc2n1
InChIInChI=1S/C21H16N8O5.C15H13N7O3/c22-18-17-19(27-21(23)26-18)24-9-13(25-17)10-28(11-30)14-3-1-12(2-4-14)20(31)34-16-7-5-15(6-8-16)29(32)33;16-12-11-13(21-15(17)20-12)18-5-9(19-11)6-22(7-23)10-3-1-8(2-4-10)14(24)25/h1-9,11H,10H2,(H4,22,23,24,26,27);1-5,7H,6H2,(H,24,25)(H4,16,17,18,20,21)
InChIKeyJQXJJKBPDVDGQK-UHFFFAOYSA-N
XLogP2.32
TPSA354.56 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.73
LogP ≤ 52.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(4-nitrophenyl) 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoate?
The IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(4-nitrophenyl) 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoate (CID 158997442) is 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(4-nitrophenyl) 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoate.
What is the SMILES notation for 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(4-nitrophenyl) 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoate?
The canonical SMILES for 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(4-nitrophenyl) 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoate is Nc1nc(N)c2nc(CN(C=O)c3ccc(C(=O)O)cc3)cnc2n1.Nc1nc(N)c2nc(CN(C=O)c3ccc(C(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)cnc2n1.
What is the InChIKey of 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(4-nitrophenyl) 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoate?
The InChIKey is JQXJJKBPDVDGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N8O5.C15H13N7O3/c22-18-17-19(27-21(23)26-18)24-9-13(25-17)10-28(11-30)14-3-1-12(2-4-14)20(31)34-16-7-5-15(6-8-16)29(32)33;16-12-11-13(21-15(17)20-12)18-5-9(19-11)6-22(7-23)10-3-1-8(2-4-10)14(24)25/h1-9,11H,10H2,(H4,22,23,24,26,27);1-5,7H,6H2,(H,24,25)(H4,16,17,18,20,21).
What are the key properties of 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(4-nitrophenyl) 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoate?
4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(4-nitrophenyl) 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoate has a molecular weight of 799.73 g/mol, XLogP of 2.32, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(4-nitrophenyl) 4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoate is sourced from PubChem (CID 158997442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).