N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine

C31H26ClFN4O3S — CID 71662406

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine
SMILESO=S(=O)(c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)N1CCCC1
InChIInChI=1S/C31H26ClFN4O3S/c32-28-18-25(10-12-30(28)40-19-21-5-3-7-24(33)15-21)36-31-27-17-23(9-11-29(27)34-20-35-31)22-6-4-8-26(16-22)41(38,39)37-13-1-2-14-37/h3-12,15-18,20H,1-2,13-14,19H2,(H,34,35,36)
InChIKeyWNOZFYUJNKIJKE-UHFFFAOYSA-N
MW589.09 g/mol
LogP7.20
Rot. Bonds8

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine (PubChem CID 71662406) has the molecular formula C31H26ClFN4O3S and a molecular weight of 589.09 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine
PubChem CID71662406
Molecular FormulaC31H26ClFN4O3S
Molecular Weight589.09 g/mol
Exact Mass588.14
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine
SMILESO=S(=O)(c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)N1CCCC1
InChIInChI=1S/C31H26ClFN4O3S/c32-28-18-25(10-12-30(28)40-19-21-5-3-7-24(33)15-21)36-31-27-17-23(9-11-29(27)34-20-35-31)22-6-4-8-26(16-22)41(38,39)37-13-1-2-14-37/h3-12,15-18,20H,1-2,13-14,19H2,(H,34,35,36)
InChIKeyWNOZFYUJNKIJKE-UHFFFAOYSA-N
XLogP7.20
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.09
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine (CID 71662406) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine is O=S(=O)(c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)N1CCCC1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine?
The InChIKey is WNOZFYUJNKIJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN4O3S/c32-28-18-25(10-12-30(28)40-19-21-5-3-7-24(33)15-21)36-31-27-17-23(9-11-29(27)34-20-35-31)22-6-4-8-26(16-22)41(38,39)37-13-1-2-14-37/h3-12,15-18,20H,1-2,13-14,19H2,(H,34,35,36).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine has a molecular weight of 589.09 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine is sourced from PubChem (CID 71662406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).