N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine

C22H24F3N3O5S — CID 157491265

IUPACN-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine
SMILESCCS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC)cc(OC(C)C)c23)c1
InChIInChI=1S/C22H24F3N3O5S/c1-5-34(29,30)15-6-7-18(32-11-22(23,24)25)16(10-15)28-21-20-17(26-12-27-21)8-14(31-4)9-19(20)33-13(2)3/h6-10,12-13H,5,11H2,1-4H3,(H,26,27,28)
InChIKeyBXHOPHVEDMVWAI-UHFFFAOYSA-N
MW499.51 g/mol
LogP4.90
Rot. Bonds9

About N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine

N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine (PubChem CID 157491265) has the molecular formula C22H24F3N3O5S and a molecular weight of 499.51 g/mol. Its IUPAC name is N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine
PubChem CID157491265
Molecular FormulaC22H24F3N3O5S
Molecular Weight499.51 g/mol
Exact Mass499.14
IUPAC NameN-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine
SMILESCCS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC)cc(OC(C)C)c23)c1
InChIInChI=1S/C22H24F3N3O5S/c1-5-34(29,30)15-6-7-18(32-11-22(23,24)25)16(10-15)28-21-20-17(26-12-27-21)8-14(31-4)9-19(20)33-13(2)3/h6-10,12-13H,5,11H2,1-4H3,(H,26,27,28)
InChIKeyBXHOPHVEDMVWAI-UHFFFAOYSA-N
XLogP4.90
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 158640332
3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide
CID 52935457
N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine
CID 158528380
5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 52935458
3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride
CID 67167189
4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine
CID 158566706
3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 177005062
N-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 162041782
6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile
CID 158062441
4-N-(6-bromo-4-methyl-2-pyridinyl)-6-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-4,6-diamine
CID 162043465
3-[[(5-ethoxy-7-methoxyquinazolin-4-yl)amino]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 67168835
N-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide
CID 70648662

Frequently Asked Questions

What is the IUPAC name of N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine?
The IUPAC name of N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine (CID 157491265) is N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine.
What is the SMILES notation for N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine?
The canonical SMILES for N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine is CCS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC)cc(OC(C)C)c23)c1.
What is the InChIKey of N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine?
The InChIKey is BXHOPHVEDMVWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O5S/c1-5-34(29,30)15-6-7-18(32-11-22(23,24)25)16(10-15)28-21-20-17(26-12-27-21)8-14(31-4)9-19(20)33-13(2)3/h6-10,12-13H,5,11H2,1-4H3,(H,26,27,28).
What are the key properties of N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine?
N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine has a molecular weight of 499.51 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine is sourced from PubChem (CID 157491265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).