2-[2-(fluoromethyl)phenyl]-N-(1H-indazol-3-yl)-8-morpholin-4-ylquinazolin-4-amine

C26H23FN6O — CID 70839644

IUPAC2-[2-(fluoromethyl)phenyl]-N-(1H-indazol-3-yl)-8-morpholin-4-ylquinazolin-4-amine
SMILESFCc1ccccc1-c1nc(Nc2n[nH]c3ccccc23)c2cccc(N3CCOCC3)c2n1
InChIInChI=1S/C26H23FN6O/c27-16-17-6-1-2-7-18(17)24-28-23-20(9-5-11-22(23)33-12-14-34-15-13-33)25(29-24)30-26-19-8-3-4-10-21(19)31-32-26/h1-11H,12-16H2,(H2,28,29,30,31,32)
InChIKeyPHLXKPFJWVCURO-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.22
Rot. Bonds5

About 2-[2-(fluoromethyl)phenyl]-N-(1H-indazol-3-yl)-8-morpholin-4-ylquinazolin-4-amine

2-[2-(fluoromethyl)phenyl]-N-(1H-indazol-3-yl)-8-morpholin-4-ylquinazolin-4-amine (PubChem CID 70839644) has the molecular formula C26H23FN6O and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[2-(fluoromethyl)phenyl]-N-(1H-indazol-3-yl)-8-morpholin-4-ylquinazolin-4-amine.

Molecular Properties

Compound Name2-[2-(fluoromethyl)phenyl]-N-(1H-indazol-3-yl)-8-morpholin-4-ylquinazolin-4-amine
PubChem CID70839644
Molecular FormulaC26H23FN6O
Molecular Weight454.51 g/mol
Exact Mass454.19
IUPAC Name2-[2-(fluoromethyl)phenyl]-N-(1H-indazol-3-yl)-8-morpholin-4-ylquinazolin-4-amine
SMILESFCc1ccccc1-c1nc(Nc2n[nH]c3ccccc23)c2cccc(N3CCOCC3)c2n1
InChIInChI=1S/C26H23FN6O/c27-16-17-6-1-2-7-18(17)24-28-23-20(9-5-11-22(23)33-12-14-34-15-13-33)25(29-24)30-26-19-8-3-4-10-21(19)31-32-26/h1-11H,12-16H2,(H2,28,29,30,31,32)
InChIKeyPHLXKPFJWVCURO-UHFFFAOYSA-N
XLogP5.22
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(fluoromethyl)phenyl]-N-(1H-indazol-3-yl)-8-morpholin-4-ylquinazolin-4-amine?
The IUPAC name of 2-[2-(fluoromethyl)phenyl]-N-(1H-indazol-3-yl)-8-morpholin-4-ylquinazolin-4-amine (CID 70839644) is 2-[2-(fluoromethyl)phenyl]-N-(1H-indazol-3-yl)-8-morpholin-4-ylquinazolin-4-amine.
What is the SMILES notation for 2-[2-(fluoromethyl)phenyl]-N-(1H-indazol-3-yl)-8-morpholin-4-ylquinazolin-4-amine?
The canonical SMILES for 2-[2-(fluoromethyl)phenyl]-N-(1H-indazol-3-yl)-8-morpholin-4-ylquinazolin-4-amine is FCc1ccccc1-c1nc(Nc2n[nH]c3ccccc23)c2cccc(N3CCOCC3)c2n1.
What is the InChIKey of 2-[2-(fluoromethyl)phenyl]-N-(1H-indazol-3-yl)-8-morpholin-4-ylquinazolin-4-amine?
The InChIKey is PHLXKPFJWVCURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O/c27-16-17-6-1-2-7-18(17)24-28-23-20(9-5-11-22(23)33-12-14-34-15-13-33)25(29-24)30-26-19-8-3-4-10-21(19)31-32-26/h1-11H,12-16H2,(H2,28,29,30,31,32).
What are the key properties of 2-[2-(fluoromethyl)phenyl]-N-(1H-indazol-3-yl)-8-morpholin-4-ylquinazolin-4-amine?
2-[2-(fluoromethyl)phenyl]-N-(1H-indazol-3-yl)-8-morpholin-4-ylquinazolin-4-amine has a molecular weight of 454.51 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(fluoromethyl)phenyl]-N-(1H-indazol-3-yl)-8-morpholin-4-ylquinazolin-4-amine is sourced from PubChem (CID 70839644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).