6-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine

C29H28FN7O2 — CID 23725350

IUPAC6-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
SMILESFc1cc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4)c3c2)ccc1OCCCN1CCOCC1
InChIInChI=1S/C29H28FN7O2/c30-26-17-22(3-9-28(26)39-13-1-10-36-11-14-38-15-12-36)21-2-8-27-25(16-21)29(33-19-32-27)35-23-4-6-24(7-5-23)37-20-31-18-34-37/h2-9,16-20H,1,10-15H2,(H,32,33,35)
InChIKeyGKYLJRJEKBEWHE-UHFFFAOYSA-N
MW525.59 g/mol
LogP4.86
Rot. Bonds9

About 6-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine

6-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine (PubChem CID 23725350) has the molecular formula C29H28FN7O2 and a molecular weight of 525.59 g/mol. Its IUPAC name is 6-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
PubChem CID23725350
Molecular FormulaC29H28FN7O2
Molecular Weight525.59 g/mol
Exact Mass525.23
IUPAC Name6-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
SMILESFc1cc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4)c3c2)ccc1OCCCN1CCOCC1
InChIInChI=1S/C29H28FN7O2/c30-26-17-22(3-9-28(26)39-13-1-10-36-11-14-38-15-12-36)21-2-8-27-25(16-21)29(33-19-32-27)35-23-4-6-24(7-5-23)37-20-31-18-34-37/h2-9,16-20H,1,10-15H2,(H,32,33,35)
InChIKeyGKYLJRJEKBEWHE-UHFFFAOYSA-N
XLogP4.86
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The IUPAC name of 6-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine (CID 23725350) is 6-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The canonical SMILES for 6-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine is Fc1cc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4)c3c2)ccc1OCCCN1CCOCC1.
What is the InChIKey of 6-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The InChIKey is GKYLJRJEKBEWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O2/c30-26-17-22(3-9-28(26)39-13-1-10-36-11-14-38-15-12-36)21-2-8-27-25(16-21)29(33-19-32-27)35-23-4-6-24(7-5-23)37-20-31-18-34-37/h2-9,16-20H,1,10-15H2,(H,32,33,35).
What are the key properties of 6-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
6-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine has a molecular weight of 525.59 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 23725350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).