N-[3-[2-(dimethylamino)ethoxy]-5-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine

C24H25FN6O — CID 89121219

IUPACN-[3-[2-(dimethylamino)ethoxy]-5-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine
SMILESC#Cc1cc(F)c2nc(Nc3cc(OCCN(C)C)cc(C4C=NN(C)C4)c3)ncc2c1
InChIInChI=1S/C24H25FN6O/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/h1,8-14,19H,6-7,15H2,2-4H3,(H,26,28,29)
InChIKeyZGOQHFHORZUULI-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.45
Rot. Bonds7

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

N-[3-[2-(dimethylamino)ethoxy]-5-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine (PubChem CID 89121219) has the molecular formula C24H25FN6O and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethoxy]-5-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethoxy]-5-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine
PubChem CID89121219
Molecular FormulaC24H25FN6O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC NameN-[3-[2-(dimethylamino)ethoxy]-5-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine
SMILESC#Cc1cc(F)c2nc(Nc3cc(OCCN(C)C)cc(C4C=NN(C)C4)c3)ncc2c1
InChIInChI=1S/C24H25FN6O/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/h1,8-14,19H,6-7,15H2,2-4H3,(H,26,28,29)
InChIKeyZGOQHFHORZUULI-UHFFFAOYSA-N
XLogP3.45
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-5-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine?
The IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-5-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine (CID 89121219) is N-[3-[2-(dimethylamino)ethoxy]-5-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethoxy]-5-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine?
The canonical SMILES for N-[3-[2-(dimethylamino)ethoxy]-5-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine is C#Cc1cc(F)c2nc(Nc3cc(OCCN(C)C)cc(C4C=NN(C)C4)c3)ncc2c1.
What is the InChIKey of N-[3-[2-(dimethylamino)ethoxy]-5-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine?
The InChIKey is ZGOQHFHORZUULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O/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/h1,8-14,19H,6-7,15H2,2-4H3,(H,26,28,29).
What are the key properties of N-[3-[2-(dimethylamino)ethoxy]-5-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine?
N-[3-[2-(dimethylamino)ethoxy]-5-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine has a molecular weight of 432.50 g/mol, XLogP of 3.45, 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-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine is sourced from PubChem (CID 89121219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).