N-[4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine

C31H27FN4O4S — CID 71663310

IUPACN-[4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine
SMILESO=S(=O)(c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)cc4)c3c2)cc1)N1CCOCC1
InChIInChI=1S/C31H27FN4O4S/c32-25-3-1-2-22(18-25)20-40-27-9-7-26(8-10-27)35-31-29-19-24(6-13-30(29)33-21-34-31)23-4-11-28(12-5-23)41(37,38)36-14-16-39-17-15-36/h1-13,18-19,21H,14-17,20H2,(H,33,34,35)
InChIKeyJZRZENJBEDXNMG-UHFFFAOYSA-N
MW570.65 g/mol
LogP5.78
Rot. Bonds8

About N-[4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine

N-[4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine (PubChem CID 71663310) has the molecular formula C31H27FN4O4S and a molecular weight of 570.65 g/mol. Its IUPAC name is N-[4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine
PubChem CID71663310
Molecular FormulaC31H27FN4O4S
Molecular Weight570.65 g/mol
Exact Mass570.17
IUPAC NameN-[4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine
SMILESO=S(=O)(c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)cc4)c3c2)cc1)N1CCOCC1
InChIInChI=1S/C31H27FN4O4S/c32-25-3-1-2-22(18-25)20-40-27-9-7-26(8-10-27)35-31-29-19-24(6-13-30(29)33-21-34-31)23-4-11-28(12-5-23)41(37,38)36-14-16-39-17-15-36/h1-13,18-19,21H,14-17,20H2,(H,33,34,35)
InChIKeyJZRZENJBEDXNMG-UHFFFAOYSA-N
XLogP5.78
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine?
The IUPAC name of N-[4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine (CID 71663310) is N-[4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine.
What is the SMILES notation for N-[4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine?
The canonical SMILES for N-[4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine is O=S(=O)(c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)cc4)c3c2)cc1)N1CCOCC1.
What is the InChIKey of N-[4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine?
The InChIKey is JZRZENJBEDXNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O4S/c32-25-3-1-2-22(18-25)20-40-27-9-7-26(8-10-27)35-31-29-19-24(6-13-30(29)33-21-34-31)23-4-11-28(12-5-23)41(37,38)36-14-16-39-17-15-36/h1-13,18-19,21H,14-17,20H2,(H,33,34,35).
What are the key properties of N-[4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine?
N-[4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine has a molecular weight of 570.65 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine is sourced from PubChem (CID 71663310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).