3-[(2-amino-3-methanimidoyl-7-pyrazol-1-ylquinolin-4-yl)amino]propan-1-ol

C16H18N6O — CID 170385422

IUPAC3-[(2-amino-3-methanimidoyl-7-pyrazol-1-ylquinolin-4-yl)amino]propan-1-ol
SMILES[H]/N=C/c1c(N)nc2cc(-n3cccn3)ccc2c1NCCCO
InChIInChI=1S/C16H18N6O/c17-10-13-15(19-5-2-8-23)12-4-3-11(22-7-1-6-20-22)9-14(12)21-16(13)18/h1,3-4,6-7,9-10,17,23H,2,5,8H2,(H3,18,19,21)/b17-10+
InChIKeyDBOKWNDEMVIYNF-LICLKQGHSA-N
MW310.36 g/mol
LogP1.79
Rot. Bonds6

About 3-[(2-amino-3-methanimidoyl-7-pyrazol-1-ylquinolin-4-yl)amino]propan-1-ol

3-[(2-amino-3-methanimidoyl-7-pyrazol-1-ylquinolin-4-yl)amino]propan-1-ol (PubChem CID 170385422) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-[(2-amino-3-methanimidoyl-7-pyrazol-1-ylquinolin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(2-amino-3-methanimidoyl-7-pyrazol-1-ylquinolin-4-yl)amino]propan-1-ol
PubChem CID170385422
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name3-[(2-amino-3-methanimidoyl-7-pyrazol-1-ylquinolin-4-yl)amino]propan-1-ol
SMILES[H]/N=C/c1c(N)nc2cc(-n3cccn3)ccc2c1NCCCO
InChIInChI=1S/C16H18N6O/c17-10-13-15(19-5-2-8-23)12-4-3-11(22-7-1-6-20-22)9-14(12)21-16(13)18/h1,3-4,6-7,9-10,17,23H,2,5,8H2,(H3,18,19,21)/b17-10+
InChIKeyDBOKWNDEMVIYNF-LICLKQGHSA-N
XLogP1.79
TPSA112.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-methanimidoyl-7-pyrazol-1-ylquinolin-4-yl)amino]propan-1-ol?
The IUPAC name of 3-[(2-amino-3-methanimidoyl-7-pyrazol-1-ylquinolin-4-yl)amino]propan-1-ol (CID 170385422) is 3-[(2-amino-3-methanimidoyl-7-pyrazol-1-ylquinolin-4-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(2-amino-3-methanimidoyl-7-pyrazol-1-ylquinolin-4-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(2-amino-3-methanimidoyl-7-pyrazol-1-ylquinolin-4-yl)amino]propan-1-ol is [H]/N=C/c1c(N)nc2cc(-n3cccn3)ccc2c1NCCCO.
What is the InChIKey of 3-[(2-amino-3-methanimidoyl-7-pyrazol-1-ylquinolin-4-yl)amino]propan-1-ol?
The InChIKey is DBOKWNDEMVIYNF-LICLKQGHSA-N. The full InChI is InChI=1S/C16H18N6O/c17-10-13-15(19-5-2-8-23)12-4-3-11(22-7-1-6-20-22)9-14(12)21-16(13)18/h1,3-4,6-7,9-10,17,23H,2,5,8H2,(H3,18,19,21)/b17-10+.
What are the key properties of 3-[(2-amino-3-methanimidoyl-7-pyrazol-1-ylquinolin-4-yl)amino]propan-1-ol?
3-[(2-amino-3-methanimidoyl-7-pyrazol-1-ylquinolin-4-yl)amino]propan-1-ol has a molecular weight of 310.36 g/mol, XLogP of 1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-methanimidoyl-7-pyrazol-1-ylquinolin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 170385422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).