N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine

C24H23FN6O — CID 59325661

IUPACN-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine
SMILESC#Cc1cc(F)c2nc(Nc3cc(OCCN(C)C)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C24H23FN6O/c1-5-16-8-18-13-26-24(29-23(18)22(25)9-16)28-20-10-17(19-14-27-31(4)15-19)11-21(12-20)32-7-6-30(2)3/h1,8-15H,6-7H2,2-4H3,(H,26,28,29)
InChIKeyOCJHYACPQSMPAQ-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.83
Rot. Bonds7

About N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine

N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine (PubChem CID 59325661) has the molecular formula C24H23FN6O and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine
PubChem CID59325661
Molecular FormulaC24H23FN6O
Molecular Weight430.49 g/mol
Exact Mass430.19
IUPAC NameN-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine
SMILESC#Cc1cc(F)c2nc(Nc3cc(OCCN(C)C)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C24H23FN6O/c1-5-16-8-18-13-26-24(29-23(18)22(25)9-16)28-20-10-17(19-14-27-31(4)15-19)11-21(12-20)32-7-6-30(2)3/h1,8-15H,6-7H2,2-4H3,(H,26,28,29)
InChIKeyOCJHYACPQSMPAQ-UHFFFAOYSA-N
XLogP3.83
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine 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 N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine?
The IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine (CID 59325661) is N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine?
The canonical SMILES for N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine is C#Cc1cc(F)c2nc(Nc3cc(OCCN(C)C)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine?
The InChIKey is OCJHYACPQSMPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O/c1-5-16-8-18-13-26-24(29-23(18)22(25)9-16)28-20-10-17(19-14-27-31(4)15-19)11-21(12-20)32-7-6-30(2)3/h1,8-15H,6-7H2,2-4H3,(H,26,28,29).
What are the key properties of N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine?
N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine has a molecular weight of 430.49 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine is sourced from PubChem (CID 59325661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).