5-amino-4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-2-(2-hydroxyethoxy)cyclohexa-2,5-dien-1-one

C23H32N7O3+ — CID 57467853

IUPAC5-amino-4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-2-(2-hydroxyethoxy)cyclohexa-2,5-dien-1-one
SMILESC[N+]1(C)CCN(CCNc2nn3ccccc3c2/N=C2\C=C(OCCO)C(=O)C=C2N)CC1
InChIInChI=1S/C23H31N7O3/c1-30(2)11-9-28(10-12-30)8-6-25-23-22(19-5-3-4-7-29(19)27-23)26-18-16-21(33-14-13-31)20(32)15-17(18)24/h3-5,7,15-16,31H,6,8-14H2,1-2H3,(H2-,24,25,27,32)/p+1/b26-18+
InChIKeyXXARQBPJDCVXRL-NLRVBDNBSA-O
MW454.56 g/mol
LogP0.53
Rot. Bonds8

About 5-amino-4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-2-(2-hydroxyethoxy)cyclohexa-2,5-dien-1-one

5-amino-4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-2-(2-hydroxyethoxy)cyclohexa-2,5-dien-1-one (PubChem CID 57467853) has the molecular formula C23H32N7O3+ and a molecular weight of 454.56 g/mol. Its IUPAC name is 5-amino-4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-2-(2-hydroxyethoxy)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name5-amino-4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-2-(2-hydroxyethoxy)cyclohexa-2,5-dien-1-one
PubChem CID57467853
Molecular FormulaC23H32N7O3+
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Name5-amino-4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-2-(2-hydroxyethoxy)cyclohexa-2,5-dien-1-one
SMILESC[N+]1(C)CCN(CCNc2nn3ccccc3c2/N=C2\C=C(OCCO)C(=O)C=C2N)CC1
InChIInChI=1S/C23H31N7O3/c1-30(2)11-9-28(10-12-30)8-6-25-23-22(19-5-3-4-7-29(19)27-23)26-18-16-21(33-14-13-31)20(32)15-17(18)24/h3-5,7,15-16,31H,6,8-14H2,1-2H3,(H2-,24,25,27,32)/p+1/b26-18+
InChIKeyXXARQBPJDCVXRL-NLRVBDNBSA-O
XLogP0.53
TPSA117.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-amino-4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-2-(2-hydroxyethoxy)cyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-2-(2-hydroxyethoxy)cyclohexa-2,5-dien-1-one?
The IUPAC name of 5-amino-4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-2-(2-hydroxyethoxy)cyclohexa-2,5-dien-1-one (CID 57467853) is 5-amino-4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-2-(2-hydroxyethoxy)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 5-amino-4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-2-(2-hydroxyethoxy)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 5-amino-4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-2-(2-hydroxyethoxy)cyclohexa-2,5-dien-1-one is C[N+]1(C)CCN(CCNc2nn3ccccc3c2/N=C2\C=C(OCCO)C(=O)C=C2N)CC1.
What is the InChIKey of 5-amino-4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-2-(2-hydroxyethoxy)cyclohexa-2,5-dien-1-one?
The InChIKey is XXARQBPJDCVXRL-NLRVBDNBSA-O. The full InChI is InChI=1S/C23H31N7O3/c1-30(2)11-9-28(10-12-30)8-6-25-23-22(19-5-3-4-7-29(19)27-23)26-18-16-21(33-14-13-31)20(32)15-17(18)24/h3-5,7,15-16,31H,6,8-14H2,1-2H3,(H2-,24,25,27,32)/p+1/b26-18+.
What are the key properties of 5-amino-4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-2-(2-hydroxyethoxy)cyclohexa-2,5-dien-1-one?
5-amino-4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-2-(2-hydroxyethoxy)cyclohexa-2,5-dien-1-one has a molecular weight of 454.56 g/mol, XLogP of 0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-2-(2-hydroxyethoxy)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 57467853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).