3-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-pyridin-3-ylimidazo[1,2-a]pyridine-7-carboxylic acid

C21H19N7O2 — CID 127041165

IUPAC3-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-pyridin-3-ylimidazo[1,2-a]pyridine-7-carboxylic acid
SMILESNC(N)=Nc1ccc(CNc2c(-c3cccnc3)nc3cc(C(=O)O)ccn23)cc1
InChIInChI=1S/C21H19N7O2/c22-21(23)26-16-5-3-13(4-6-16)11-25-19-18(15-2-1-8-24-12-15)27-17-10-14(20(29)30)7-9-28(17)19/h1-10,12,25H,11H2,(H,29,30)(H4,22,23,26)
InChIKeyGGMHPWCSDNRWGO-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.61
Rot. Bonds6

About 3-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-pyridin-3-ylimidazo[1,2-a]pyridine-7-carboxylic acid

3-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-pyridin-3-ylimidazo[1,2-a]pyridine-7-carboxylic acid (PubChem CID 127041165) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-pyridin-3-ylimidazo[1,2-a]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-pyridin-3-ylimidazo[1,2-a]pyridine-7-carboxylic acid
PubChem CID127041165
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name3-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-pyridin-3-ylimidazo[1,2-a]pyridine-7-carboxylic acid
SMILESNC(N)=Nc1ccc(CNc2c(-c3cccnc3)nc3cc(C(=O)O)ccn23)cc1
InChIInChI=1S/C21H19N7O2/c22-21(23)26-16-5-3-13(4-6-16)11-25-19-18(15-2-1-8-24-12-15)27-17-10-14(20(29)30)7-9-28(17)19/h1-10,12,25H,11H2,(H,29,30)(H4,22,23,26)
InChIKeyGGMHPWCSDNRWGO-UHFFFAOYSA-N
XLogP2.61
TPSA143.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-pyridin-3-ylimidazo[1,2-a]pyridine-7-carboxylic acid?
The IUPAC name of 3-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-pyridin-3-ylimidazo[1,2-a]pyridine-7-carboxylic acid (CID 127041165) is 3-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-pyridin-3-ylimidazo[1,2-a]pyridine-7-carboxylic acid.
What is the SMILES notation for 3-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-pyridin-3-ylimidazo[1,2-a]pyridine-7-carboxylic acid?
The canonical SMILES for 3-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-pyridin-3-ylimidazo[1,2-a]pyridine-7-carboxylic acid is NC(N)=Nc1ccc(CNc2c(-c3cccnc3)nc3cc(C(=O)O)ccn23)cc1.
What is the InChIKey of 3-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-pyridin-3-ylimidazo[1,2-a]pyridine-7-carboxylic acid?
The InChIKey is GGMHPWCSDNRWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c22-21(23)26-16-5-3-13(4-6-16)11-25-19-18(15-2-1-8-24-12-15)27-17-10-14(20(29)30)7-9-28(17)19/h1-10,12,25H,11H2,(H,29,30)(H4,22,23,26).
What are the key properties of 3-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-pyridin-3-ylimidazo[1,2-a]pyridine-7-carboxylic acid?
3-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-pyridin-3-ylimidazo[1,2-a]pyridine-7-carboxylic acid has a molecular weight of 401.43 g/mol, XLogP of 2.61, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-pyridin-3-ylimidazo[1,2-a]pyridine-7-carboxylic acid is sourced from PubChem (CID 127041165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).