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

C22H19FN6O — CID 59325381

IUPACN-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine
SMILESC#Cc1cc(F)c2nc(Nc3cc(OCCN)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C22H19FN6O/c1-3-14-6-16-11-25-22(28-21(16)20(23)7-14)27-18-8-15(17-12-26-29(2)13-17)9-19(10-18)30-5-4-24/h1,6-13H,4-5,24H2,2H3,(H,25,27,28)
InChIKeyZSIOJHWHZUBMHC-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.23
Rot. Bonds6

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

N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine (PubChem CID 59325381) has the molecular formula C22H19FN6O and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine.

Molecular Properties

Compound NameN-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine
PubChem CID59325381
Molecular FormulaC22H19FN6O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC NameN-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine
SMILESC#Cc1cc(F)c2nc(Nc3cc(OCCN)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C22H19FN6O/c1-3-14-6-16-11-25-22(28-21(16)20(23)7-14)27-18-8-15(17-12-26-29(2)13-17)9-19(10-18)30-5-4-24/h1,6-13H,4-5,24H2,2H3,(H,25,27,28)
InChIKeyZSIOJHWHZUBMHC-UHFFFAOYSA-N
XLogP3.23
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
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-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine?
The IUPAC name of N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine (CID 59325381) is N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine.
What is the SMILES notation for N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine?
The canonical SMILES for N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine is C#Cc1cc(F)c2nc(Nc3cc(OCCN)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine?
The InChIKey is ZSIOJHWHZUBMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O/c1-3-14-6-16-11-25-22(28-21(16)20(23)7-14)27-18-8-15(17-12-26-29(2)13-17)9-19(10-18)30-5-4-24/h1,6-13H,4-5,24H2,2H3,(H,25,27,28).
What are the key properties of N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine?
N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine has a molecular weight of 402.43 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine is sourced from PubChem (CID 59325381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).