2-[4-[[8-[2-(dimethylamino)ethoxy]-4-(4-fluoroanilino)quinazolin-2-yl]amino]cyclohexyl]-N,N-dimethylethanesulfonamide

C28H39FN6O3S — CID 67720324

IUPAC2-[4-[[8-[2-(dimethylamino)ethoxy]-4-(4-fluoroanilino)quinazolin-2-yl]amino]cyclohexyl]-N,N-dimethylethanesulfonamide
SMILESCN(C)CCOc1cccc2c(Nc3ccc(F)cc3)nc(NC3CCC(CCS(=O)(=O)N(C)C)CC3)nc12
InChIInChI=1S/C28H39FN6O3S/c1-34(2)17-18-38-25-7-5-6-24-26(25)32-28(33-27(24)30-22-14-10-21(29)11-15-22)31-23-12-8-20(9-13-23)16-19-39(36,37)35(3)4/h5-7,10-11,14-15,20,23H,8-9,12-13,16-19H2,1-4H3,(H2,30,31,32,33)
InChIKeyAJLQDTBCHLWSAN-UHFFFAOYSA-N
MW558.72 g/mol
LogP4.71
Rot. Bonds12

About 2-[4-[[8-[2-(dimethylamino)ethoxy]-4-(4-fluoroanilino)quinazolin-2-yl]amino]cyclohexyl]-N,N-dimethylethanesulfonamide

2-[4-[[8-[2-(dimethylamino)ethoxy]-4-(4-fluoroanilino)quinazolin-2-yl]amino]cyclohexyl]-N,N-dimethylethanesulfonamide (PubChem CID 67720324) has the molecular formula C28H39FN6O3S and a molecular weight of 558.72 g/mol. Its IUPAC name is 2-[4-[[8-[2-(dimethylamino)ethoxy]-4-(4-fluoroanilino)quinazolin-2-yl]amino]cyclohexyl]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[4-[[8-[2-(dimethylamino)ethoxy]-4-(4-fluoroanilino)quinazolin-2-yl]amino]cyclohexyl]-N,N-dimethylethanesulfonamide
PubChem CID67720324
Molecular FormulaC28H39FN6O3S
Molecular Weight558.72 g/mol
Exact Mass558.28
IUPAC Name2-[4-[[8-[2-(dimethylamino)ethoxy]-4-(4-fluoroanilino)quinazolin-2-yl]amino]cyclohexyl]-N,N-dimethylethanesulfonamide
SMILESCN(C)CCOc1cccc2c(Nc3ccc(F)cc3)nc(NC3CCC(CCS(=O)(=O)N(C)C)CC3)nc12
InChIInChI=1S/C28H39FN6O3S/c1-34(2)17-18-38-25-7-5-6-24-26(25)32-28(33-27(24)30-22-14-10-21(29)11-15-22)31-23-12-8-20(9-13-23)16-19-39(36,37)35(3)4/h5-7,10-11,14-15,20,23H,8-9,12-13,16-19H2,1-4H3,(H2,30,31,32,33)
InChIKeyAJLQDTBCHLWSAN-UHFFFAOYSA-N
XLogP4.71
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[2-(dimethylamino)ethoxy]-4-(4-fluoroanilino)quinazolin-2-yl]amino]cyclohexyl]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[4-[[8-[2-(dimethylamino)ethoxy]-4-(4-fluoroanilino)quinazolin-2-yl]amino]cyclohexyl]-N,N-dimethylethanesulfonamide (CID 67720324) is 2-[4-[[8-[2-(dimethylamino)ethoxy]-4-(4-fluoroanilino)quinazolin-2-yl]amino]cyclohexyl]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[4-[[8-[2-(dimethylamino)ethoxy]-4-(4-fluoroanilino)quinazolin-2-yl]amino]cyclohexyl]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[4-[[8-[2-(dimethylamino)ethoxy]-4-(4-fluoroanilino)quinazolin-2-yl]amino]cyclohexyl]-N,N-dimethylethanesulfonamide is CN(C)CCOc1cccc2c(Nc3ccc(F)cc3)nc(NC3CCC(CCS(=O)(=O)N(C)C)CC3)nc12.
What is the InChIKey of 2-[4-[[8-[2-(dimethylamino)ethoxy]-4-(4-fluoroanilino)quinazolin-2-yl]amino]cyclohexyl]-N,N-dimethylethanesulfonamide?
The InChIKey is AJLQDTBCHLWSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN6O3S/c1-34(2)17-18-38-25-7-5-6-24-26(25)32-28(33-27(24)30-22-14-10-21(29)11-15-22)31-23-12-8-20(9-13-23)16-19-39(36,37)35(3)4/h5-7,10-11,14-15,20,23H,8-9,12-13,16-19H2,1-4H3,(H2,30,31,32,33).
What are the key properties of 2-[4-[[8-[2-(dimethylamino)ethoxy]-4-(4-fluoroanilino)quinazolin-2-yl]amino]cyclohexyl]-N,N-dimethylethanesulfonamide?
2-[4-[[8-[2-(dimethylamino)ethoxy]-4-(4-fluoroanilino)quinazolin-2-yl]amino]cyclohexyl]-N,N-dimethylethanesulfonamide has a molecular weight of 558.72 g/mol, XLogP of 4.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[2-(dimethylamino)ethoxy]-4-(4-fluoroanilino)quinazolin-2-yl]amino]cyclohexyl]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 67720324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).