4-cyano-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid

C30H25N9O5 — CID 22102660

About 4-cyano-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid

4-cyano-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid (PubChem CID 22102660) has the molecular formula C30H25N9O5 and a molecular weight of 591.59 g/mol. Its IUPAC name is 4-cyano-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-cyano-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid
• PubChem CID: 22102660
• Molecular Formula: C30H25N9O5
• Molecular Weight: 591.59 g/mol
• Exact Mass: 591.20
• IUPAC Name: 4-cyano-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid
• SMILES: N#Cc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(N=C(N)N)c3)nc3c2NC(=O)C(CC2CNc4ccccc42)N3)c1
• InChI: InChI=1S/C30H25N9O5/c31-13-15-8-9-20(28(41)42)23(10-15)44-27-24-25(38-30(39-27)43-18-5-3-4-17(12-18)35-29(32)33)36-22(26(40)37-24)11-16-14-34-21-7-2-1-6-19(16)21/h1-10,12,16,22,34H,11,14H2,(H,37,40)(H,41,42)(H4,32,33,35)(H,36,38,39)
• InChIKey: QPVCDLRQCNZLJK-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 222.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid?

The IUPAC name of 4-cyano-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid (CID 22102660) is 4-cyano-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid.

What is the SMILES notation for 4-cyano-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid?

The canonical SMILES for 4-cyano-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid is N#Cc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(N=C(N)N)c3)nc3c2NC(=O)C(CC2CNc4ccccc42)N3)c1.

What is the InChIKey of 4-cyano-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid?

The InChIKey is QPVCDLRQCNZLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N9O5/c31-13-15-8-9-20(28(41)42)23(10-15)44-27-24-25(38-30(39-27)43-18-5-3-4-17(12-18)35-29(32)33)36-22(26(40)37-24)11-16-14-34-21-7-2-1-6-19(16)21/h1-10,12,16,22,34H,11,14H2,(H,37,40)(H,41,42)(H4,32,33,35)(H,36,38,39).

What are the key properties of 4-cyano-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid?

4-cyano-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid has a molecular weight of 591.59 g/mol, XLogP of 3.87, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid is sourced from PubChem (CID 22102660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).