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

C29H28FN7O — CID 23725349

IUPAC6-[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
SMILESFc1cc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4)c3c2)ccc1OCCCN1CCCC1
InChIInChI=1S/C29H28FN7O/c30-26-17-22(5-11-28(26)38-15-3-14-36-12-1-2-13-36)21-4-10-27-25(16-21)29(33-19-32-27)35-23-6-8-24(9-7-23)37-20-31-18-34-37/h4-11,16-20H,1-3,12-15H2,(H,32,33,35)
InChIKeyUTFRIKCXWSCULZ-UHFFFAOYSA-N
MW509.59 g/mol
LogP5.62
Rot. Bonds9

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

6-[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine (PubChem CID 23725349) has the molecular formula C29H28FN7O and a molecular weight of 509.59 g/mol. Its IUPAC name is 6-[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
PubChem CID23725349
Molecular FormulaC29H28FN7O
Molecular Weight509.59 g/mol
Exact Mass509.23
IUPAC Name6-[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
SMILESFc1cc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4)c3c2)ccc1OCCCN1CCCC1
InChIInChI=1S/C29H28FN7O/c30-26-17-22(5-11-28(26)38-15-3-14-36-12-1-2-13-36)21-4-10-27-25(16-21)29(33-19-32-27)35-23-6-8-24(9-7-23)37-20-31-18-34-37/h4-11,16-20H,1-3,12-15H2,(H,32,33,35)
InChIKeyUTFRIKCXWSCULZ-UHFFFAOYSA-N
XLogP5.62
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-pyrrolidin-1-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The IUPAC name of 6-[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine (CID 23725349) is 6-[3-fluoro-4-(3-pyrrolidin-1-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-pyrrolidin-1-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The canonical SMILES for 6-[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine is Fc1cc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4)c3c2)ccc1OCCCN1CCCC1.
What is the InChIKey of 6-[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The InChIKey is UTFRIKCXWSCULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O/c30-26-17-22(5-11-28(26)38-15-3-14-36-12-1-2-13-36)21-4-10-27-25(16-21)29(33-19-32-27)35-23-6-8-24(9-7-23)37-20-31-18-34-37/h4-11,16-20H,1-3,12-15H2,(H,32,33,35).
What are the key properties of 6-[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
6-[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine has a molecular weight of 509.59 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 23725349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).