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

C31H26ClFN4O4S — CID 71662243

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine
SMILESO=S(=O)(c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)N1CCOCC1
InChIInChI=1S/C31H26ClFN4O4S/c32-28-18-25(8-10-30(28)41-19-21-3-1-5-24(33)15-21)36-31-27-17-23(7-9-29(27)34-20-35-31)22-4-2-6-26(16-22)42(38,39)37-11-13-40-14-12-37/h1-10,15-18,20H,11-14,19H2,(H,34,35,36)
InChIKeyAACKDONNRMTDLG-UHFFFAOYSA-N
MW605.09 g/mol
LogP6.43
Rot. Bonds8

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine (PubChem CID 71662243) has the molecular formula C31H26ClFN4O4S and a molecular weight of 605.09 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine
PubChem CID71662243
Molecular FormulaC31H26ClFN4O4S
Molecular Weight605.09 g/mol
Exact Mass604.13
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine
SMILESO=S(=O)(c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)N1CCOCC1
InChIInChI=1S/C31H26ClFN4O4S/c32-28-18-25(8-10-30(28)41-19-21-3-1-5-24(33)15-21)36-31-27-17-23(7-9-29(27)34-20-35-31)22-4-2-6-26(16-22)42(38,39)37-11-13-40-14-12-37/h1-10,15-18,20H,11-14,19H2,(H,34,35,36)
InChIKeyAACKDONNRMTDLG-UHFFFAOYSA-N
XLogP6.43
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.09
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine (CID 71662243) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine is O=S(=O)(c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)N1CCOCC1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine?
The InChIKey is AACKDONNRMTDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN4O4S/c32-28-18-25(8-10-30(28)41-19-21-3-1-5-24(33)15-21)36-31-27-17-23(7-9-29(27)34-20-35-31)22-4-2-6-26(16-22)42(38,39)37-11-13-40-14-12-37/h1-10,15-18,20H,11-14,19H2,(H,34,35,36).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine has a molecular weight of 605.09 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine is sourced from PubChem (CID 71662243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).