6-[5-[(1S)-1-amino-2-methylsulfonylethyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine

C28H24ClFN4O4S — CID 46866616

IUPAC6-[5-[(1S)-1-amino-2-methylsulfonylethyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
SMILESCS(=O)(=O)C[C@@H](N)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C28H24ClFN4O4S/c1-39(35,36)15-23(31)27-10-9-25(38-27)18-5-7-24-21(12-18)28(33-16-32-24)34-20-6-8-26(22(29)13-20)37-14-17-3-2-4-19(30)11-17/h2-13,16,23H,14-15,31H2,1H3,(H,32,33,34)/t23-/m1/s1
InChIKeyRENFOOCUNGUUHO-HSZRJFAPSA-N
MW567.04 g/mol
LogP6.05
Rot. Bonds9

About 6-[5-[(1S)-1-amino-2-methylsulfonylethyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine

6-[5-[(1S)-1-amino-2-methylsulfonylethyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine (PubChem CID 46866616) has the molecular formula C28H24ClFN4O4S and a molecular weight of 567.04 g/mol. Its IUPAC name is 6-[5-[(1S)-1-amino-2-methylsulfonylethyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[5-[(1S)-1-amino-2-methylsulfonylethyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
PubChem CID46866616
Molecular FormulaC28H24ClFN4O4S
Molecular Weight567.04 g/mol
Exact Mass566.12
IUPAC Name6-[5-[(1S)-1-amino-2-methylsulfonylethyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
SMILESCS(=O)(=O)C[C@@H](N)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C28H24ClFN4O4S/c1-39(35,36)15-23(31)27-10-9-25(38-27)18-5-7-24-21(12-18)28(33-16-32-24)34-20-6-8-26(22(29)13-20)37-14-17-3-2-4-19(30)11-17/h2-13,16,23H,14-15,31H2,1H3,(H,32,33,34)/t23-/m1/s1
InChIKeyRENFOOCUNGUUHO-HSZRJFAPSA-N
XLogP6.05
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.04
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-amino-2-methylsulfonylethyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The IUPAC name of 6-[5-[(1S)-1-amino-2-methylsulfonylethyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine (CID 46866616) is 6-[5-[(1S)-1-amino-2-methylsulfonylethyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-[5-[(1S)-1-amino-2-methylsulfonylethyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The canonical SMILES for 6-[5-[(1S)-1-amino-2-methylsulfonylethyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine is CS(=O)(=O)C[C@@H](N)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.
What is the InChIKey of 6-[5-[(1S)-1-amino-2-methylsulfonylethyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The InChIKey is RENFOOCUNGUUHO-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H24ClFN4O4S/c1-39(35,36)15-23(31)27-10-9-25(38-27)18-5-7-24-21(12-18)28(33-16-32-24)34-20-6-8-26(22(29)13-20)37-14-17-3-2-4-19(30)11-17/h2-13,16,23H,14-15,31H2,1H3,(H,32,33,34)/t23-/m1/s1.
What are the key properties of 6-[5-[(1S)-1-amino-2-methylsulfonylethyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
6-[5-[(1S)-1-amino-2-methylsulfonylethyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine has a molecular weight of 567.04 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1S)-1-amino-2-methylsulfonylethyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine is sourced from PubChem (CID 46866616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).