4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide

C17H19N7O — CID 22120634

IUPAC4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
SMILESCCN/C(N)=N/Cc1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1
InChIInChI=1S/C17H19N7O/c1-2-19-17(18)21-9-11-3-5-12(6-4-11)16(25)23-14-7-8-20-15-13(14)10-22-24-15/h3-8,10H,2,9H2,1H3,(H3,18,19,21)(H2,20,22,23,24,25)
InChIKeyIRCYTPIILPEWEW-UHFFFAOYSA-N
MW337.39 g/mol
LogP1.63
Rot. Bonds5

About 4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide

4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide (PubChem CID 22120634) has the molecular formula C17H19N7O and a molecular weight of 337.39 g/mol. Its IUPAC name is 4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
PubChem CID22120634
Molecular FormulaC17H19N7O
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
SMILESCCN/C(N)=N/Cc1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1
InChIInChI=1S/C17H19N7O/c1-2-19-17(18)21-9-11-3-5-12(6-4-11)16(25)23-14-7-8-20-15-13(14)10-22-24-15/h3-8,10H,2,9H2,1H3,(H3,18,19,21)(H2,20,22,23,24,25)
InChIKeyIRCYTPIILPEWEW-UHFFFAOYSA-N
XLogP1.63
TPSA121.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.63
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-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The IUPAC name of 4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide (CID 22120634) is 4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide.
What is the SMILES notation for 4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The canonical SMILES for 4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide is CCN/C(N)=N/Cc1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1.
What is the InChIKey of 4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The InChIKey is IRCYTPIILPEWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O/c1-2-19-17(18)21-9-11-3-5-12(6-4-11)16(25)23-14-7-8-20-15-13(14)10-22-24-15/h3-8,10H,2,9H2,1H3,(H3,18,19,21)(H2,20,22,23,24,25).
What are the key properties of 4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide has a molecular weight of 337.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide is sourced from PubChem (CID 22120634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).