N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-(1-methylsulfonylpiperidin-2-yl)oxyquinazolin-4-amine

C24H25ClN6O3S2 — CID 90759064

IUPACN-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-(1-methylsulfonylpiperidin-2-yl)oxyquinazolin-4-amine
SMILESCn1ccnc1Sc1ccc(Nc2ncnc3ccc(OC4CCCCN4S(C)(=O)=O)cc23)cc1Cl
InChIInChI=1S/C24H25ClN6O3S2/c1-30-12-10-26-24(30)35-21-9-6-16(13-19(21)25)29-23-18-14-17(7-8-20(18)27-15-28-23)34-22-5-3-4-11-31(22)36(2,32)33/h6-10,12-15,22H,3-5,11H2,1-2H3,(H,27,28,29)
InChIKeyVJLMBWDRIKKUQS-UHFFFAOYSA-N
MW545.09 g/mol
LogP5.06
Rot. Bonds7

About N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-(1-methylsulfonylpiperidin-2-yl)oxyquinazolin-4-amine

N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-(1-methylsulfonylpiperidin-2-yl)oxyquinazolin-4-amine (PubChem CID 90759064) has the molecular formula C24H25ClN6O3S2 and a molecular weight of 545.09 g/mol. Its IUPAC name is N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-(1-methylsulfonylpiperidin-2-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-(1-methylsulfonylpiperidin-2-yl)oxyquinazolin-4-amine
PubChem CID90759064
Molecular FormulaC24H25ClN6O3S2
Molecular Weight545.09 g/mol
Exact Mass544.11
IUPAC NameN-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-(1-methylsulfonylpiperidin-2-yl)oxyquinazolin-4-amine
SMILESCn1ccnc1Sc1ccc(Nc2ncnc3ccc(OC4CCCCN4S(C)(=O)=O)cc23)cc1Cl
InChIInChI=1S/C24H25ClN6O3S2/c1-30-12-10-26-24(30)35-21-9-6-16(13-19(21)25)29-23-18-14-17(7-8-20(18)27-15-28-23)34-22-5-3-4-11-31(22)36(2,32)33/h6-10,12-15,22H,3-5,11H2,1-2H3,(H,27,28,29)
InChIKeyVJLMBWDRIKKUQS-UHFFFAOYSA-N
XLogP5.06
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.09
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinazolin-6-yl] acetate;dihydrochloride
CID 18967681
N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-[2-(dimethylamino)propoxy]quinazolin-4-amine
CID 11259921
6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]quinazolin-4-amine
CID 11577142
[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate
CID 58965319
N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-methoxy-3-methyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-4-amine
CID 58965317
2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide
CID 141076235
1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea
CID 44569611
8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
CID 66584182
tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate
CID 69491695
N-[3-ethynyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine
CID 11642431
6-cyclopentyloxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 147330210
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide
CID 11496823

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-(1-methylsulfonylpiperidin-2-yl)oxyquinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-(1-methylsulfonylpiperidin-2-yl)oxyquinazolin-4-amine (CID 90759064) is N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-(1-methylsulfonylpiperidin-2-yl)oxyquinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-(1-methylsulfonylpiperidin-2-yl)oxyquinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-(1-methylsulfonylpiperidin-2-yl)oxyquinazolin-4-amine is Cn1ccnc1Sc1ccc(Nc2ncnc3ccc(OC4CCCCN4S(C)(=O)=O)cc23)cc1Cl.
What is the InChIKey of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-(1-methylsulfonylpiperidin-2-yl)oxyquinazolin-4-amine?
The InChIKey is VJLMBWDRIKKUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O3S2/c1-30-12-10-26-24(30)35-21-9-6-16(13-19(21)25)29-23-18-14-17(7-8-20(18)27-15-28-23)34-22-5-3-4-11-31(22)36(2,32)33/h6-10,12-15,22H,3-5,11H2,1-2H3,(H,27,28,29).
What are the key properties of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-(1-methylsulfonylpiperidin-2-yl)oxyquinazolin-4-amine?
N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-(1-methylsulfonylpiperidin-2-yl)oxyquinazolin-4-amine has a molecular weight of 545.09 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-(1-methylsulfonylpiperidin-2-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 90759064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).