4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride

C15H19Cl2N7O2 — CID 22120499

IUPAC4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride
SMILESCl.Cl.NC(N)=NCc1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1.O
InChIInChI=1S/C15H15N7O.2ClH.H2O/c16-15(17)19-7-9-1-3-10(4-2-9)14(23)21-12-5-6-18-13-11(12)8-20-22-13;;;/h1-6,8H,7H2,(H4,16,17,19)(H2,18,20,21,22,23);2*1H;1H2
InChIKeyYXKMHTRYAJKAKF-UHFFFAOYSA-N
MW400.27 g/mol
LogP1.00
Rot. Bonds4

About 4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride

4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride (PubChem CID 22120499) has the molecular formula C15H19Cl2N7O2 and a molecular weight of 400.27 g/mol. Its IUPAC name is 4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride.

Molecular Properties

Compound Name4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride
PubChem CID22120499
Molecular FormulaC15H19Cl2N7O2
Molecular Weight400.27 g/mol
Exact Mass399.10
IUPAC Name4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride
SMILESCl.Cl.NC(N)=NCc1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1.O
InChIInChI=1S/C15H15N7O.2ClH.H2O/c16-15(17)19-7-9-1-3-10(4-2-9)14(23)21-12-5-6-18-13-11(12)8-20-22-13;;;/h1-6,8H,7H2,(H4,16,17,19)(H2,18,20,21,22,23);2*1H;1H2
InChIKeyYXKMHTRYAJKAKF-UHFFFAOYSA-N
XLogP1.00
TPSA166.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride?
The IUPAC name of 4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride (CID 22120499) is 4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride.
What is the SMILES notation for 4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride?
The canonical SMILES for 4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride is Cl.Cl.NC(N)=NCc1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1.O.
What is the InChIKey of 4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride?
The InChIKey is YXKMHTRYAJKAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O.2ClH.H2O/c16-15(17)19-7-9-1-3-10(4-2-9)14(23)21-12-5-6-18-13-11(12)8-20-22-13;;;/h1-6,8H,7H2,(H4,16,17,19)(H2,18,20,21,22,23);2*1H;1H2.
What are the key properties of 4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride?
4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride has a molecular weight of 400.27 g/mol, XLogP of 1.00, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride is sourced from PubChem (CID 22120499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).