N-[2-[3-[4-(3-ethynylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide

C23H22N6O3S — CID 44600445

IUPACN-[2-[3-[4-(3-ethynylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide
SMILESC#Cc1cccc(Nc2ncnc3ccc(-n4ccn(CCN(C)S(C)(=O)=O)c4=O)cc23)c1
InChIInChI=1S/C23H22N6O3S/c1-4-17-6-5-7-18(14-17)26-22-20-15-19(8-9-21(20)24-16-25-22)29-13-12-28(23(29)30)11-10-27(2)33(3,31)32/h1,5-9,12-16H,10-11H2,2-3H3,(H,24,25,26)
InChIKeyBSYHXPAZAQCSDT-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.20
Rot. Bonds7

About N-[2-[3-[4-(3-ethynylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide

N-[2-[3-[4-(3-ethynylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide (PubChem CID 44600445) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is N-[2-[3-[4-(3-ethynylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[4-(3-ethynylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide
PubChem CID44600445
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC NameN-[2-[3-[4-(3-ethynylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide
SMILESC#Cc1cccc(Nc2ncnc3ccc(-n4ccn(CCN(C)S(C)(=O)=O)c4=O)cc23)c1
InChIInChI=1S/C23H22N6O3S/c1-4-17-6-5-7-18(14-17)26-22-20-15-19(8-9-21(20)24-16-25-22)29-13-12-28(23(29)30)11-10-27(2)33(3,31)32/h1,5-9,12-16H,10-11H2,2-3H3,(H,24,25,26)
InChIKeyBSYHXPAZAQCSDT-UHFFFAOYSA-N
XLogP2.20
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-[4-(3-ethylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide
CID 70925072
1-[2-[ethyl-[2-methyl-3-(methylamino)propyl]amino]ethyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]imidazol-2-one
CID 89105633
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one
CID 46176511
1-[3-(diethylamino)propyl]-3-[4-(3-ethylanilino)quinazolin-6-yl]imidazol-2-one
CID 70925070
1-[4-(3-ethenylanilino)quinazolin-6-yl]-3-(2-imidazol-1-ylethyl)imidazol-2-one
CID 143921722
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
3-[4-(3-ethynylanilino)quinazolin-6-yl]oxy-N-hydroxypropanamide
CID 24945016
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one
CID 157095642
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea
CID 46176084
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one
CID 158274182
N-(3-ethynylphenyl)-1-methylimidazo[4,5-g]quinazolin-8-amine
CID 15549232

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-(3-ethynylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[3-[4-(3-ethynylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide (CID 44600445) is N-[2-[3-[4-(3-ethynylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[3-[4-(3-ethynylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[3-[4-(3-ethynylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide is C#Cc1cccc(Nc2ncnc3ccc(-n4ccn(CCN(C)S(C)(=O)=O)c4=O)cc23)c1.
What is the InChIKey of N-[2-[3-[4-(3-ethynylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide?
The InChIKey is BSYHXPAZAQCSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-4-17-6-5-7-18(14-17)26-22-20-15-19(8-9-21(20)24-16-25-22)29-13-12-28(23(29)30)11-10-27(2)33(3,31)32/h1,5-9,12-16H,10-11H2,2-3H3,(H,24,25,26).
What are the key properties of N-[2-[3-[4-(3-ethynylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide?
N-[2-[3-[4-(3-ethynylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide has a molecular weight of 462.54 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-(3-ethynylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 44600445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).